benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate

C20H22N2O7 — CID 171889360

IUPACbenzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O7/c1-13(23)15-7-8-16(17(11-15)22(27)28)19(25)18(24)9-10-21-20(26)29-12-14-5-3-2-4-6-14/h2-8,11,18-19,24-25H,9-10,12H2,1H3,(H,21,26)
InChIKeyYRHVSBACLUAMLM-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.51
Rot. Bonds9

About benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate

benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171889360) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171889360
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Namebenzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O7/c1-13(23)15-7-8-16(17(11-15)22(27)28)19(25)18(24)9-10-21-20(26)29-12-14-5-3-2-4-6-14/h2-8,11,18-19,24-25H,9-10,12H2,1H3,(H,21,26)
InChIKeyYRHVSBACLUAMLM-UHFFFAOYSA-N
XLogP2.51
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
2-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoic acid
CID 171889342
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
benzyl N-[3-(4-bromo-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171857064
benzyl N-[2,3-dihydroxy-3-(4-methylsulfonyl-2-nitrophenyl)propyl]carbamate
CID 171856879
benzyl N-[4-(4-chloro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888872
benzyl N-[3,4-dihydroxy-4-(6-methyl-5-nitro-3-pyridinyl)butyl]carbamate
CID 171888812
methyl 3-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-5-nitrobenzoate
CID 171889386
benzyl N-[4-(3-fluoro-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888871
benzyl N-[3,4-dihydroxy-4-(2-methoxy-5-nitro-3-pyridinyl)butyl]carbamate
CID 171889073
benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate (CID 171889360) is benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate is CC(=O)c1ccc(C(O)C(O)CCNC(=O)OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is YRHVSBACLUAMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-13(23)15-7-8-16(17(11-15)22(27)28)19(25)18(24)9-10-21-20(26)29-12-14-5-3-2-4-6-14/h2-8,11,18-19,24-25H,9-10,12H2,1H3,(H,21,26).
What are the key properties of benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate?
benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 402.40 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(4-acetyl-2-nitrophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171889360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).