1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid

C21H24N2O4 — CID 21082578

IUPAC1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(C[N+](=O)[O-])c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O4/c24-20(25)21(19(16-23(26)27)18-9-5-2-6-10-18)11-13-22(14-12-21)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,24,25)
InChIKeyRUTQOROZSOIXQR-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.41
Rot. Bonds7

About 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid

1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid (PubChem CID 21082578) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid
PubChem CID21082578
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C(C[N+](=O)[O-])c2ccccc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H24N2O4/c24-20(25)21(19(16-23(26)27)18-9-5-2-6-10-18)11-13-22(14-12-21)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,24,25)
InChIKeyRUTQOROZSOIXQR-UHFFFAOYSA-N
XLogP3.41
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[1-benzyl-3-(nitromethyl)pyrrolidin-3-yl]acetic acid
CID 69082275
1-(4-benzylpiperazin-1-yl)-3-nitropropan-1-one
CID 56666107
(3S)-1-benzyl-3-(2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 125491766
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
(2-nitro-1-phenylethyl)benzene
CID 11521460
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
3-[4-(morpholin-4-ylmethyl)phenyl]-4-nitro-1-phenylbutan-1-one
CID 11233987
3-(4-benzylpiperazin-1-yl)-1,1-diphenylpropan-2-one
CID 23436784
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
2-bromo-1-(1,4-dibenzylpiperidin-4-yl)ethanone bromide
CID 19705341

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid (CID 21082578) is 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid is O=C(O)C1(C(C[N+](=O)[O-])c2ccccc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid?
The InChIKey is RUTQOROZSOIXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-20(25)21(19(16-23(26)27)18-9-5-2-6-10-18)11-13-22(14-12-21)15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,24,25).
What are the key properties of 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid?
1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(2-nitro-1-phenylethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 21082578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).