(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate

C18H18N2O6 — CID 70581994

IUPAC(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-2-16(19-18(22)25-12-13-6-4-3-5-7-13)17(21)26-15-10-8-14(9-11-15)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,22)
InChIKeyWXMSZPYYPVWGRP-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.21
Rot. Bonds7

About (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate

(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 70581994) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
PubChem CID70581994
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
SMILESCCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-2-16(19-18(22)25-12-13-6-4-3-5-7-13)17(21)26-15-10-8-14(9-11-15)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,22)
InChIKeyWXMSZPYYPVWGRP-UHFFFAOYSA-N
XLogP3.21
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 587003
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
(4-nitrophenyl)methyl N-(2-chloro-2-oxo-1-phenylethyl)carbamate
CID 88756555
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789
benzyl N-[1-[5-(4-nitrophenyl)sulfanyltetrazol-2-yl]-2-oxopentan-3-yl]carbamate
CID 18726208
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate (CID 70581994) is (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate is CCC(NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is WXMSZPYYPVWGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-16(19-18(22)25-12-13-6-4-3-5-7-13)17(21)26-15-10-8-14(9-11-15)20(23)24/h3-11,16H,2,12H2,1H3,(H,19,22).
What are the key properties of (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate?
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 358.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 70581994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).