methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate

C12H15ClN2O2 — CID 115538455

IUPACmethyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccncc2Cl)C1
InChIInChI=1S/C12H15ClN2O2/c1-17-12(16)9-3-2-6-15(8-9)11-4-5-14-7-10(11)13/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyGBYYHZFTQMSBLP-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.12
Rot. Bonds2

About methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate

methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate (PubChem CID 115538455) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
PubChem CID115538455
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Namemethyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccncc2Cl)C1
InChIInChI=1S/C12H15ClN2O2/c1-17-12(16)9-3-2-6-15(8-9)11-4-5-14-7-10(11)13/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyGBYYHZFTQMSBLP-UHFFFAOYSA-N
XLogP2.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-pyridinyl)-N-ethylpiperidine-3-carboxamide
CID 71977836
1-(3-chloro-4-pyridinyl)-N-cyclopropylpiperidine-3-carboxamide
CID 165434408
methyl 1-(5-chloropyrimidin-4-yl)piperidine-3-carboxylate
CID 105370413
[1-(3-chloro-4-pyridinyl)piperidin-3-yl]-thiomorpholin-4-ylmethanone
CID 155800075
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
CID 133326755
2-[[1-(3-chloro-4-pyridinyl)piperidin-3-yl]methylamino]acetic acid
CID 106814280
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate
CID 114287746
N-[1-(3-chloro-4-pyridinyl)piperidin-4-yl]cyclohexanecarboxamide
CID 133351817
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
4-[3-(bromomethyl)piperidin-1-yl]-3-chloropyridine
CID 80674261

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate (CID 115538455) is methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2ccncc2Cl)C1.
What is the InChIKey of methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate?
The InChIKey is GBYYHZFTQMSBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-17-12(16)9-3-2-6-15(8-9)11-4-5-14-7-10(11)13/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate?
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate has a molecular weight of 254.72 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate is sourced from PubChem (CID 115538455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).