benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate

C23H23N3O4 — CID 135026679

IUPACbenzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
SMILESO=C(NCC[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H23N3O4/c27-23(30-17-18-7-3-1-4-8-18)24-16-15-22(19-9-5-2-6-10-19)25-20-11-13-21(14-12-20)26(28)29/h1-14,22,25H,15-17H2,(H,24,27)/t22-/m0/s1
InChIKeyBKUCSLUUBWTGSN-QFIPXVFZSA-N
MW405.45 g/mol
LogP5.06
Rot. Bonds9

About benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate

benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate (PubChem CID 135026679) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
PubChem CID135026679
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namebenzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate
SMILESO=C(NCC[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H23N3O4/c27-23(30-17-18-7-3-1-4-8-18)24-16-15-22(19-9-5-2-6-10-19)25-20-11-13-21(14-12-20)26(28)29/h1-14,22,25H,15-17H2,(H,24,27)/t22-/m0/s1
InChIKeyBKUCSLUUBWTGSN-QFIPXVFZSA-N
XLogP5.06
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(2S,3R)-2,3-bis(4-nitroanilino)pentyl]carbamate
CID 102165395
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 125117230
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
benzyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563898
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate?
The IUPAC name of benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate (CID 135026679) is benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate is O=C(NCC[C@H](Nc1ccc([N+](=O)[O-])cc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate?
The InChIKey is BKUCSLUUBWTGSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-23(30-17-18-7-3-1-4-8-18)24-16-15-22(19-9-5-2-6-10-19)25-20-11-13-21(14-12-20)26(28)29/h1-14,22,25H,15-17H2,(H,24,27)/t22-/m0/s1.
What are the key properties of benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate?
benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate has a molecular weight of 405.45 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-(4-nitroanilino)-3-phenylpropyl]carbamate is sourced from PubChem (CID 135026679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).