(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C21H26N2O5 — CID 67252898

IUPAC(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCn1c(=O)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(27)23-10-9-13(16(12-23)19(25)26)15-11-18(24)22(4)17-8-6-5-7-14(15)17/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,25,26)/t13-,16+/m1/s1
InChIKeyQRIDUIWCJGYGSB-CJNGLKHVSA-N
MW386.45 g/mol
LogP2.96
Rot. Bonds2

About (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 67252898) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID67252898
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCn1c(=O)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c2ccccc21
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-20(27)23-10-9-13(16(12-23)19(25)26)15-11-18(24)22(4)17-8-6-5-7-14(15)17/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,25,26)/t13-,16+/m1/s1
InChIKeyQRIDUIWCJGYGSB-CJNGLKHVSA-N
XLogP2.96
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 68747417
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 131732032
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(1,2,3-trimethyl-6-oxo-4-pyridinyl)piperidine-1,3-dicarboxylate
CID 67062175
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
2-(1-methyl-2-oxoquinolin-4-yl)piperidine-1,3-dicarboxylic acid
CID 91147266
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
tert-butyl (3S,4R)-3-hydroxy-4-(2-methylphenyl)piperidine-1-carboxylate
CID 95566698

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 67252898) is (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cn1c(=O)cc([C@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)c2ccccc21.
What is the InChIKey of (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is QRIDUIWCJGYGSB-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)28-20(27)23-10-9-13(16(12-23)19(25)26)15-11-18(24)22(4)17-8-6-5-7-14(15)17/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,25,26)/t13-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methyl-2-oxoquinolin-4-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67252898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).