2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid

C15H18N2O6 — CID 13334372

IUPAC2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O6/c18-14(19)9-11-5-7-16(8-6-11)15(20)23-10-12-1-3-13(4-2-12)17(21)22/h1-4,11H,5-10H2,(H,18,19)
InChIKeyAHURJTZEGFRRJK-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid

2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid (PubChem CID 13334372) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
PubChem CID13334372
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C15H18N2O6/c18-14(19)9-11-5-7-16(8-6-11)15(20)23-10-12-1-3-13(4-2-12)17(21)22/h1-4,11H,5-10H2,(H,18,19)
InChIKeyAHURJTZEGFRRJK-UHFFFAOYSA-N
XLogP2.42
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.42
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 piperidine-1-carboxylate
CID 14021155
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl 4-(1-chloro-1-oxobutan-2-yl)piperidine-1-carboxylate
CID 18621035
(4-nitrophenyl)methyl 4-formyl-4-hydroxypiperidine-1-carboxylate
CID 54453615
4-[(4-nitrophenyl)methoxycarbonyl]piperidine-1-carboxylic acid
CID 56995490
benzyl 4-[(4-nitrophenoxy)carbonylamino]piperidine-1-carboxylate
CID 139373838
(4-nitrophenyl)methyl 1-acetylpiperidine-4-carboxylate
CID 78764011
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl 2-(hydroxymethyl)thiomorpholine-4-carboxylate
CID 150134930

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid (CID 13334372) is 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid?
The InChIKey is AHURJTZEGFRRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-14(19)9-11-5-7-16(8-6-11)15(20)23-10-12-1-3-13(4-2-12)17(21)22/h1-4,11H,5-10H2,(H,18,19).
What are the key properties of 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid?
2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid has a molecular weight of 322.32 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-nitrophenyl)methoxycarbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 13334372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).