(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid

C29H31NO4 — CID 71668042

IUPAC(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c31-28(27(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-19-18-25(21-26(30)29(32)33)34-20-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,25-27H,10,13,18-21H2,(H,32,33)/t25-,26+/m1/s1
InChIKeyKJNLJIITUHNYFX-FTJBHMTQSA-N
MW457.57 g/mol
LogP4.91
Rot. Bonds9

About (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid

(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid (PubChem CID 71668042) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid
PubChem CID71668042
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c31-28(27(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-19-18-25(21-26(30)29(32)33)34-20-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,25-27H,10,13,18-21H2,(H,32,33)/t25-,26+/m1/s1
InChIKeyKJNLJIITUHNYFX-FTJBHMTQSA-N
XLogP4.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidine-2-carboxylic acid;2-[(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)pyrrolidin-2-yl]-N,N-dimethyl-2-oxoethanesulfonamide;[methyl(sulfamoyl)amino]methane
CID 159365253
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977041
1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate
CID 158196094
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
CID 118275035
3-(3-phenylpropoxy)cyclopentan-1-ol
CID 79632249
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
(2S,4R)-1-methyl-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59906891
2-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]acetamide
CID 96558813

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid (CID 71668042) is (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](OCCCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid?
The InChIKey is KJNLJIITUHNYFX-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H31NO4/c31-28(27(23-14-6-2-7-15-23)24-16-8-3-9-17-24)30-19-18-25(21-26(30)29(32)33)34-20-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,25-27H,10,13,18-21H2,(H,32,33)/t25-,26+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid?
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid is sourced from PubChem (CID 71668042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).