benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate

C18H19N3O6 — CID 141350715

IUPACbenzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
SMILESO=C(N[C@@H](C(=O)NCCO)c1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C18H19N3O6/c22-10-9-19-17(23)16(14-7-4-8-15(11-14)21(25)26)20-18(24)27-12-13-5-2-1-3-6-13/h1-8,11,16,22H,9-10,12H2,(H,19,23)(H,20,24)/t16-/m1/s1
InChIKeyFKOQDTSCYDSEMM-MRXNPFEDSA-N
MW373.37 g/mol
LogP1.67
Rot. Bonds8

About benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate

benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate (PubChem CID 141350715) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
PubChem CID141350715
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Namebenzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate
SMILESO=C(N[C@@H](C(=O)NCCO)c1cccc([N+](=O)[O-])c1)OCc1ccccc1
InChIInChI=1S/C18H19N3O6/c22-10-9-19-17(23)16(14-7-4-8-15(11-14)21(25)26)20-18(24)27-12-13-5-2-1-3-6-13/h1-8,11,16,22H,9-10,12H2,(H,19,23)(H,20,24)/t16-/m1/s1
InChIKeyFKOQDTSCYDSEMM-MRXNPFEDSA-N
XLogP1.67
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
benzyl N-[(2S)-3-methyl-1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 9033676
N-(2-hydroxyethyl)-3-[1-(5-nitro-2-phenylmethoxyphenyl)ethyl]benzamide
CID 67659630
benzyl N-(3-nitroanilino)carbamate
CID 11414973
benzyl N-[(1R)-2-(butylamino)-1-[3-[(2-chloroacetyl)amino]phenyl]-2-oxoethyl]carbamate
CID 141350707
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3556149
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
3-amino-4-[1-(3-nitrophenyl)ethylamino]-4-oxobutanoic acid
CID 64895714
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate (CID 141350715) is benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate is O=C(N[C@@H](C(=O)NCCO)c1cccc([N+](=O)[O-])c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate?
The InChIKey is FKOQDTSCYDSEMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19N3O6/c22-10-9-19-17(23)16(14-7-4-8-15(11-14)21(25)26)20-18(24)27-12-13-5-2-1-3-6-13/h1-8,11,16,22H,9-10,12H2,(H,19,23)(H,20,24)/t16-/m1/s1.
What are the key properties of benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate?
benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate has a molecular weight of 373.37 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-2-(2-hydroxyethylamino)-1-(3-nitrophenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 141350715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).