(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

C25H25F2N3O5 — CID 67502519

IUPAC(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCN(CCn2c(=O)ccc3c(F)cc(F)cc32)C[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H25F2N3O5/c26-17-12-20(27)18-6-7-23(31)30(22(18)13-17)11-10-29-9-8-21(19(14-29)24(32)33)28-25(34)35-15-16-4-2-1-3-5-16/h1-7,12-13,19,21H,8-11,14-15H2,(H,28,34)(H,32,33)/t19-,21-/m1/s1
InChIKeyJGMBSKKCXVKKNH-TZIWHRDSSA-N
MW485.49 g/mol
LogP2.98
Rot. Bonds7

About (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid

(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (PubChem CID 67502519) has the molecular formula C25H25F2N3O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
PubChem CID67502519
Molecular FormulaC25H25F2N3O5
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCN(CCn2c(=O)ccc3c(F)cc(F)cc32)C[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H25F2N3O5/c26-17-12-20(27)18-6-7-23(31)30(22(18)13-17)11-10-29-9-8-21(19(14-29)24(32)33)28-25(34)35-15-16-4-2-1-3-5-16/h1-7,12-13,19,21H,8-11,14-15H2,(H,28,34)(H,32,33)/t19-,21-/m1/s1
InChIKeyJGMBSKKCXVKKNH-TZIWHRDSSA-N
XLogP2.98
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
ethyl (4R,5R)-5-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)azepane-4-carboxylate
CID 132849502
benzyl N-[(1R)-2-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]-1-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]-2-oxoethyl]carbamate
CID 176882443
benzyl N-[(2R)-2-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 138725392
benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 170249315
benzyl N-(1-azabicyclo[3.3.1]nonan-4-yl)carbamate
CID 130993442
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid (CID 67502519) is (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is O=C(N[C@@H]1CCN(CCn2c(=O)ccc3c(F)cc(F)cc32)C[C@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
The InChIKey is JGMBSKKCXVKKNH-TZIWHRDSSA-N. The full InChI is InChI=1S/C25H25F2N3O5/c26-17-12-20(27)18-6-7-23(31)30(22(18)13-17)11-10-29-9-8-21(19(14-29)24(32)33)28-25(34)35-15-16-4-2-1-3-5-16/h1-7,12-13,19,21H,8-11,14-15H2,(H,28,34)(H,32,33)/t19-,21-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid?
(3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid has a molecular weight of 485.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(5,7-difluoro-2-oxoquinolin-1-yl)ethyl]-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid is sourced from PubChem (CID 67502519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).