benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate

C13H17ClN2O3 — CID 125470315

IUPACbenzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCl
InChIInChI=1S/C13H17ClN2O3/c1-10(12(17)15-8-7-14)16-13(18)19-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyGMWDFRVFEDQNFU-JTQLQIEISA-N
MW284.74 g/mol
LogP1.66
Rot. Bonds6

About benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 125470315) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID125470315
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Namebenzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCl
InChIInChI=1S/C13H17ClN2O3/c1-10(12(17)15-8-7-14)16-13(18)19-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)(H,16,18)/t10-/m0/s1
InChIKeyGMWDFRVFEDQNFU-JTQLQIEISA-N
XLogP1.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate
CID 125470316
benzyl N-[(2S)-1-[(3-chloro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 118798323
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
hydroxy-oxo-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]phosphanium
CID 57082591
1,3-dichloropropan-2-one;(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 170987626
benzyl N-[(2S)-1-(methoxymethylamino)-1-oxopropan-2-yl]carbamate
CID 14333276
benzyl N-[1-oxo-1-(undecylamino)propan-2-yl]carbamate
CID 135363968
1,3-dichloropropan-2-one;2-(phenylmethoxycarbonylamino)propanoic acid
CID 20833192
3-[2-(phenylmethoxycarbonylamino)propanoylamino]propyl acetate
CID 67664109
benzyl (2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoate
CID 11827004
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate (CID 125470315) is benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)NCCCl.
What is the InChIKey of benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is GMWDFRVFEDQNFU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-10(12(17)15-8-7-14)16-13(18)19-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,17)(H,16,18)/t10-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 284.74 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(2-chloroethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 125470315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).