(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid

C16H18N2O4 — CID 95300167

IUPAC(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCN1C(=O)CC[C@@H](C(=O)O)C1c1ccc(C#N)cc1
InChIInChI=1S/C16H18N2O4/c1-22-9-8-18-14(19)7-6-13(16(20)21)15(18)12-4-2-11(10-17)3-5-12/h2-5,13,15H,6-9H2,1H3,(H,20,21)/t13-,15?/m1/s1
InChIKeyTVCBKGQESUOXMJ-AFYYWNPRSA-N
MW302.33 g/mol
LogP1.57
Rot. Bonds5

About (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid

(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 95300167) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID95300167
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCN1C(=O)CC[C@@H](C(=O)O)C1c1ccc(C#N)cc1
InChIInChI=1S/C16H18N2O4/c1-22-9-8-18-14(19)7-6-13(16(20)21)15(18)12-4-2-11(10-17)3-5-12/h2-5,13,15H,6-9H2,1H3,(H,20,21)/t13-,15?/m1/s1
InChIKeyTVCBKGQESUOXMJ-AFYYWNPRSA-N
XLogP1.57
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 63379341
N-cyclopropyl-1-(2-methoxyethyl)-2-(4-methylphenyl)-6-oxopiperidine-3-carboxamide
CID 171143816
(2S,3S)-1-(2-methoxyethyl)-6-oxo-2-[2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 95276734
(2R,3R)-2-(2-ethoxyphenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 16765267
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95276730
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
1-(2-methoxyethyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-oxopiperidine-3-carboxylic acid
CID 104771708
(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291445
2-(2-cyanophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107936802
2-(4-fluorophenyl)-1-(2-methoxyethyl)-6-oxo-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 171143923
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
(2R,3R)-1-(2-methoxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 7144611

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid (CID 95300167) is (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid is COCCN1C(=O)CC[C@@H](C(=O)O)C1c1ccc(C#N)cc1.
What is the InChIKey of (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is TVCBKGQESUOXMJ-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-22-9-8-18-14(19)7-6-13(16(20)21)15(18)12-4-2-11(10-17)3-5-12/h2-5,13,15H,6-9H2,1H3,(H,20,21)/t13-,15?/m1/s1.
What are the key properties of (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid?
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95300167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).