benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C18H18ClNO4 — CID 101344202

IUPACbenzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESO=C(N[C@@H](COCc1ccccc1)C(=O)Cl)OCc1ccccc1
InChIInChI=1S/C18H18ClNO4/c19-17(21)16(13-23-11-14-7-3-1-4-8-14)20-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKeyOWPXYDQEPMKFPU-INIZCTEOSA-N
MW347.80 g/mol
LogP3.26
Rot. Bonds8

About benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 101344202) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID101344202
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namebenzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESO=C(N[C@@H](COCc1ccccc1)C(=O)Cl)OCc1ccccc1
InChIInChI=1S/C18H18ClNO4/c19-17(21)16(13-23-11-14-7-3-1-4-8-14)20-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKeyOWPXYDQEPMKFPU-INIZCTEOSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
methyl (2S)-3-(2,2-dimethylpropoxy)-2-(phenylmethoxycarbonylamino)propanoate
CID 69349416
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 101344202) is benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is O=C(N[C@@H](COCc1ccccc1)C(=O)Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is OWPXYDQEPMKFPU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18ClNO4/c19-17(21)16(13-23-11-14-7-3-1-4-8-14)20-18(22)24-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 347.80 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-chloro-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 101344202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).