(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate

C23H32N2O6 — CID 102498751

IUPAC(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate
SMILESC=CCCCCCCCC(=O)OC1CCN(C(=O)OCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32N2O6/c1-2-3-4-5-6-7-8-13-22(26)31-20-14-16-24(17-15-20)23(27)30-18-19-11-9-10-12-21(19)25(28)29/h2,9-12,20H,1,3-8,13-18H2
InChIKeyBJYOIEAFTFWQKF-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.16
Rot. Bonds12

About (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate

(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate (PubChem CID 102498751) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate
PubChem CID102498751
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate
SMILESC=CCCCCCCCC(=O)OC1CCN(C(=O)OCc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32N2O6/c1-2-3-4-5-6-7-8-13-22(26)31-20-14-16-24(17-15-20)23(27)30-18-19-11-9-10-12-21(19)25(28)29/h2,9-12,20H,1,3-8,13-18H2
InChIKeyBJYOIEAFTFWQKF-UHFFFAOYSA-N
XLogP5.16
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl carbamate
CID 21490181
(2-nitrophenyl)methyl 5-[dichloro(methyl)silyl]pentanoate
CID 68519057
bis(1-prop-2-enoxypiperidin-4-yl) decanedioate
CID 54097978
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
ethyl 4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 7444853
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
[1-[(2-nitrophenyl)methyl]piperidin-4-yl] benzoate;hydrochloride
CID 18919824
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl (2S,4S)-2-(2,5-dihydropyrrole-1-carbonyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 88607389

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate (CID 102498751) is (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate is C=CCCCCCCCC(=O)OC1CCN(C(=O)OCc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate?
The InChIKey is BJYOIEAFTFWQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-2-3-4-5-6-7-8-13-22(26)31-20-14-16-24(17-15-20)23(27)30-18-19-11-9-10-12-21(19)25(28)29/h2,9-12,20H,1,3-8,13-18H2.
What are the key properties of (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate?
(2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 4-dec-9-enoyloxypiperidine-1-carboxylate is sourced from PubChem (CID 102498751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).