benzyl N-[(1S)-1-cyanopropyl]carbamate

C12H14N2O2 — CID 156781711

IUPACbenzyl N-[(1S)-1-cyanopropyl]carbamate
SMILESCC[C@@H](C#N)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyTWAWFUGNYJFAEX-NSHDSACASA-N
MW218.26 g/mol
LogP2.21
Rot. Bonds4

About benzyl N-[(1S)-1-cyanopropyl]carbamate

benzyl N-[(1S)-1-cyanopropyl]carbamate (PubChem CID 156781711) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is benzyl N-[(1S)-1-cyanopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-cyanopropyl]carbamate
PubChem CID156781711
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namebenzyl N-[(1S)-1-cyanopropyl]carbamate
SMILESCC[C@@H](C#N)NC(=O)OCc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyTWAWFUGNYJFAEX-NSHDSACASA-N
XLogP2.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
benzyl N-(1-aminobutan-2-yl)carbamate;hydrochloride
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methyl 2-(phenylmethoxycarbonylamino)butanoate
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benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
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benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
benzyl N-(1,1-dimethoxybutan-2-yl)carbamate
CID 131091159
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
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benzyl N-(6-chloro-5-oxohexan-3-yl)carbamate
CID 104701895

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-cyanopropyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-cyanopropyl]carbamate (CID 156781711) is benzyl N-[(1S)-1-cyanopropyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-cyanopropyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-cyanopropyl]carbamate is CC[C@@H](C#N)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-cyanopropyl]carbamate?
The InChIKey is TWAWFUGNYJFAEX-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-11(8-13)14-12(15)16-9-10-6-4-3-5-7-10/h3-7,11H,2,9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-cyanopropyl]carbamate?
benzyl N-[(1S)-1-cyanopropyl]carbamate has a molecular weight of 218.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-cyanopropyl]carbamate is sourced from PubChem (CID 156781711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).