4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid

C14H16N2O6 — CID 56995490

IUPAC4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C14H16N2O6/c17-13(11-5-7-15(8-6-11)14(18)19)22-9-10-1-3-12(4-2-10)16(20)21/h1-4,11H,5-9H2,(H,18,19)
InChIKeyWBSRBVDLWCAERF-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.03
Rot. Bonds4

About 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid

4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid (PubChem CID 56995490) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
PubChem CID56995490
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)O)CC1
InChIInChI=1S/C14H16N2O6/c17-13(11-5-7-15(8-6-11)14(18)19)22-9-10-1-3-12(4-2-10)16(20)21/h1-4,11H,5-9H2,(H,18,19)
InChIKeyWBSRBVDLWCAERF-UHFFFAOYSA-N
XLogP2.03
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
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-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
(4-nitrophenyl)methyl (3R)-1-aminopyrrolidine-3-carboxylate
CID 142640262
(4-nitrophenyl)methyl 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 30321129
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
CID 13334372
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl) 1-carbamoylpiperidine-4-carboxylate
CID 22716634
4-O-ethyl 1-O-(4-nitrophenyl) piperidine-1,4-dicarboxylate
CID 70076614
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
ethyl 1-[2-(4-nitrophenoxy)propanoyl]piperidine-4-carboxylate
CID 17230843

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid (CID 56995490) is 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid is O=C(OCc1ccc([N+](=O)[O-])cc1)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid?
The InChIKey is WBSRBVDLWCAERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6/c17-13(11-5-7-15(8-6-11)14(18)19)22-9-10-1-3-12(4-2-10)16(20)21/h1-4,11H,5-9H2,(H,18,19).
What are the key properties of 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid?
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid has a molecular weight of 308.29 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 56995490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).