(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid

C17H19ClN2O2 — CID 124694319

IUPAC(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1c(Cl)c(CN2CCC[C@H](C(=O)O)C2)nc2ccccc12
InChIInChI=1S/C17H19ClN2O2/c1-11-13-6-2-3-7-14(13)19-15(16(11)18)10-20-8-4-5-12(9-20)17(21)22/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyZMBAZUPQCYANKR-LBPRGKRZSA-N
MW318.80 g/mol
LogP3.49
Rot. Bonds3

About (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid

(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 124694319) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID124694319
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1c(Cl)c(CN2CCC[C@H](C(=O)O)C2)nc2ccccc12
InChIInChI=1S/C17H19ClN2O2/c1-11-13-6-2-3-7-14(13)19-15(16(11)18)10-20-8-4-5-12(9-20)17(21)22/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,21,22)/t12-/m0/s1
InChIKeyZMBAZUPQCYANKR-LBPRGKRZSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]pyrrolidin-3-amine
CID 81492580
tert-butyl N-[[1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidin-3-yl]methyl]carbamate
CID 60587914
1-[(3-chloro-4-methylquinolin-2-yl)methyl]azetidin-3-amine
CID 65250174
3-chloro-4-methyl-2-[(3-methylpiperazin-1-yl)methyl]quinoline;dihydrochloride
CID 119924677
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
1-[1-[(3-methylquinoxalin-2-yl)methyl]piperidin-3-yl]-2-phenylethanone
CID 56885682
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
methyl 2-(azocan-1-ylmethyl)-4-methylquinoline-3-carboxylate
CID 8679831
methyl 2-[[(3S)-3-carbamoylpiperidin-1-yl]methyl]-4-phenylquinoline-3-carboxylate
CID 8545211
1-[(2-ethyl-1-benzofuran-3-yl)methyl]piperidine-3-carboxylic acid
CID 122040712
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229
1-benzylpiperidine-3-carbonyl chloride
CID 22006205

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid (CID 124694319) is (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid is Cc1c(Cl)c(CN2CCC[C@H](C(=O)O)C2)nc2ccccc12.
What is the InChIKey of (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ZMBAZUPQCYANKR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-11-13-6-2-3-7-14(13)19-15(16(11)18)10-20-8-4-5-12(9-20)17(21)22/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid?
(3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 318.80 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3-chloro-4-methylquinolin-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124694319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).