(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid

C29H32N2O3 — CID 118275035

IUPAC(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
SMILESCCc1cccc(N(C)[C@@H]2CCN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C29H32N2O3/c1-3-21-11-10-16-24(19-21)30(2)25-17-18-31(26(20-25)29(33)34)28(32)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-16,19,25-27H,3,17-18,20H2,1-2H3,(H,33,34)/t25-,26+/m1/s1
InChIKeyLGXOIMKKIDYGAX-FTJBHMTQSA-N
MW456.59 g/mol
LogP4.96
Rot. Bonds7

About (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid

(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid (PubChem CID 118275035) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
PubChem CID118275035
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid
SMILESCCc1cccc(N(C)[C@@H]2CCN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C29H32N2O3/c1-3-21-11-10-16-24(19-21)30(2)25-17-18-31(26(20-25)29(33)34)28(32)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-16,19,25-27H,3,17-18,20H2,1-2H3,(H,33,34)/t25-,26+/m1/s1
InChIKeyLGXOIMKKIDYGAX-FTJBHMTQSA-N
XLogP4.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-phenylpropoxy)piperidine-2-carboxylic acid
CID 71668042
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
(2R,4S)-4-(dibenzylamino)-1-methoxycarbonylpiperidine-2-carboxylic acid
CID 175879442
1-[(2S)-2-acetylpiperidin-1-yl]-2,2-diphenylethanone
CID 155052755
methyl 1-(2,2-diphenylacetyl)-4-[methyl(4-phenylbutyl)amino]pyrrolidine-2-carboxylate
CID 123610016
1-(2-amino-3-phenylpropanoyl)-4-propylpiperidine-2-carboxylic acid
CID 18446235
(2S)-1-(2,2-diphenylacetyl)-4-[4-(4-fluorophenyl)but-3-ynyl]piperidine-2-carboxylic acid
CID 151736414
1-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 119355623
ethyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386993
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
CID 146676243

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid (CID 118275035) is (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid is CCc1cccc(N(C)[C@@H]2CCN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid?
The InChIKey is LGXOIMKKIDYGAX-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-3-21-11-10-16-24(19-21)30(2)25-17-18-31(26(20-25)29(33)34)28(32)27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-16,19,25-27H,3,17-18,20H2,1-2H3,(H,33,34)/t25-,26+/m1/s1.
What are the key properties of (2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid?
(2S,4R)-1-(2,2-diphenylacetyl)-4-(3-ethyl-N-methylanilino)piperidine-2-carboxylic acid has a molecular weight of 456.59 g/mol, XLogP of 4.96, 7 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-ethyl-N-methylanilino)piperidine-2-carboxylic acid is sourced from PubChem (CID 118275035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).