(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate

C15H18N2O5 — CID 78764011

IUPAC(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O5/c1-11(18)16-8-6-13(7-9-16)15(19)22-10-12-2-4-14(5-3-12)17(20)21/h2-5,13H,6-10H2,1H3
InChIKeySCICDMKKPZFZGC-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.90
Rot. Bonds4

About (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate

(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate (PubChem CID 78764011) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
PubChem CID78764011
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
SMILESCC(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O5/c1-11(18)16-8-6-13(7-9-16)15(19)22-10-12-2-4-14(5-3-12)17(20)21/h2-5,13H,6-10H2,1H3
InChIKeySCICDMKKPZFZGC-UHFFFAOYSA-N
XLogP1.90
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
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

4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30321129
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
(4-nitrophenyl)methyl N-[1-(3-sulfanylpyrrolidin-1-yl)ethylidene]carbamate
CID 53400892
(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
CID 18621035
1-acetyl-N-(4-nitrophenyl)piperidine-4-carboxamide
CID 108792167
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate (CID 78764011) is (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate is CC(=O)N1CCC(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate?
The InChIKey is SCICDMKKPZFZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-11(18)16-8-6-13(7-9-16)15(19)22-10-12-2-4-14(5-3-12)17(20)21/h2-5,13H,6-10H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate?
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate is sourced from PubChem (CID 78764011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).