ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate

C30H40N2O5 — CID 66918100

IUPACethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(C[N+](=O)[O-])c2ccc(OC)cc2)CCN(C2CCCCC2c2ccc(C)cc2)CC1
InChIInChI=1S/C30H40N2O5/c1-4-37-29(33)30(27(21-32(34)35)24-13-15-25(36-3)16-14-24)17-19-31(20-18-30)28-8-6-5-7-26(28)23-11-9-22(2)10-12-23/h9-16,26-28H,4-8,17-21H2,1-3H3
InChIKeyRVCRNGMBKDMYMS-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.74
Rot. Bonds9

About ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate

ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate (PubChem CID 66918100) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate
PubChem CID66918100
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Nameethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(C(C[N+](=O)[O-])c2ccc(OC)cc2)CCN(C2CCCCC2c2ccc(C)cc2)CC1
InChIInChI=1S/C30H40N2O5/c1-4-37-29(33)30(27(21-32(34)35)24-13-15-25(36-3)16-14-24)17-19-31(20-18-30)28-8-6-5-7-26(28)23-11-9-22(2)10-12-23/h9-16,26-28H,4-8,17-21H2,1-3H3
InChIKeyRVCRNGMBKDMYMS-UHFFFAOYSA-N
XLogP5.74
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-O-tert-butyl 3-O-ethyl 3-(2-nitro-1-phenylethyl)piperidine-1,3-dicarboxylate
CID 71060376
methyl (5R,6R)-6-[(1S)-1-(4-bromophenyl)-2-nitroethyl]-5-(4-methoxyphenyl)-7-oxo-2,3,4,5-tetrahydrocyclopenta[b]pyran-6-carboxylate
CID 102181775
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
ethyl 1-(4-methoxybenzoyl)-3-[(4-methylphenyl)-sulfinooxymethyl]pyrrolidine-3-carboxylate
CID 91202371
(2S)-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]cyclohexan-1-one
CID 11594291
diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
CID 10021599
diethyl 3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylaziridine-2,2-dicarboxylate
CID 138967433
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 957585
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
dimethyl 2-methoxy-2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedioate
CID 118550934
2-[(1S,2R)-2-(4-methoxyphenyl)cyclohexyl]sulfanylacetic acid
CID 125464157

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate (CID 66918100) is ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate is CCOC(=O)C1(C(C[N+](=O)[O-])c2ccc(OC)cc2)CCN(C2CCCCC2c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate?
The InChIKey is RVCRNGMBKDMYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-4-37-29(33)30(27(21-32(34)35)24-13-15-25(36-3)16-14-24)17-19-31(20-18-30)28-8-6-5-7-26(28)23-11-9-22(2)10-12-23/h9-16,26-28H,4-8,17-21H2,1-3H3.
What are the key properties of ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate?
ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate has a molecular weight of 508.66 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-methoxyphenyl)-2-nitroethyl]-1-[2-(4-methylphenyl)cyclohexyl]piperidine-4-carboxylate is sourced from PubChem (CID 66918100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).