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885277-70-3 molecular structure
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tert-butyl 2-carbamothioyl-4-phenylpyrrolidine-1-carboxylate

ChemBase ID: 812380
Molecular Formular: C16H22N2O2S
Molecular Mass: 306.42308
Monoisotopic Mass: 306.14019895
SMILES and InChIs

SMILES:
N1(C(CC(C1)c1ccccc1)C(=S)N)C(=O)OC(C)(C)C
Canonical SMILES:
NC(=S)C1CC(CN1C(=O)OC(C)(C)C)c1ccccc1
InChI:
InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-10-12(9-13(18)14(17)21)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H2,17,21)
InChIKey:
BHPWNHCGNFMQBR-UHFFFAOYSA-N

Cite this record

CBID:812380 http://www.chembase.cn/molecule-812380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-carbamothioyl-4-phenylpyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-carbamothioyl-4-phenylpyrrolidine-1-carboxylate
Synonyms
1-BOC-4-PHENYL-PYRROLIDINE-2-CARBOTHIOIC ACID AMIDE
CAS Number
885277-70-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32410 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32410 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.51299  H Acceptors
H Donor LogD (pH = 5.5) 2.7677557 
LogD (pH = 7.4) 2.7677853  Log P 2.7677555 
Molar Refractivity 87.4391 cm3 Polarizability 34.48594 Å3
Polar Surface Area 55.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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