tert-butyl N-(1-formylcyclopentyl)carbamate

• ChemBase ID: 142102
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: CC(C)(C)OC(=O)NC1(CCCC1)C=O
• Canonical SMILES: O=CC1(CCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-11(8-13)6-4-5-7-11/h8H,4-7H2,1-3H3,(H,12,14)
• InChIKey: PJHYKFQYQMRNJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(1-formylcyclopentyl)carbamate
• IUPAC Traditional name: tert-butyl N-(1-formylcyclopentyl)carbamate
• Synonyms: (1-Formylcyclopentyl)carbamic acid tert-butyl ester; N-(tert-Butoxycarbonyl)-1-amino-1-cyclopentanecarboxaldehyde; N-Boc-cycloleucinal; N-(叔丁氧羰基)-1-氨基-1-环戊甲醛; N-Boc-环亮氨酸缩醛

Database IDs

• CAS Number: 168539-99-9
• MDL Number: MFCD04973956
• PubChem SID: 162236333; 24882867
• PubChem CID: 16217741

CALCULATED PROPERTIES

• Acid pKa: 13.759693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7688546
• LogD (pH = 7.4): 1.7688544
• Log P: 1.7688546
• Molar Refractivity: 56.404 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 37/38-41-50
• Safety Statements: 26-36/37/39-60-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H19NO3

DETAILS

Sigma Aldrich - 637580

Packaging
1, 5 g in glass bottle