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(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 320830
Molecular Formular: C18H23NO4
Molecular Mass: 317.37952
Monoisotopic Mass: 317.16270822
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CN(C1)C(=O)Cc1c(OCC)cccc1)C1CC1)C(=O)O
Canonical SMILES:
CCOc1ccccc1CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
InChI:
InChI=1S/C18H23NO4/c1-2-23-16-6-4-3-5-13(16)9-17(20)19-10-14(12-7-8-12)15(11-19)18(21)22/h3-6,12,14-15H,2,7-11H2,1H3,(H,21,22)/t14-,15+/m0/s1
InChIKey:
OFGRTVDFQFQSIF-LSDHHAIUSA-N

Cite this record

CBID:320830 http://www.chembase.cn/molecule-320830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4S)-4-cyclopropyl-1-[2-(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4S*)-4-cyclopropyl-1-[(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11060019 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.035907  H Acceptors
H Donor LogD (pH = 5.5) 0.39278355 
LogD (pH = 7.4) -1.2702898  Log P 1.8678244 
Molar Refractivity 85.6389 cm3 Polarizability 33.3826 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.34  LOG S -3.51 
Polar Surface Area 66.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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