4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid

C13H18ClN3O2 — CID 90782417

IUPAC4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCC1NCc1ccc(Cl)nc1
InChIInChI=1S/C13H18ClN3O2/c1-9-8-17(13(18)19)5-4-11(9)15-6-10-2-3-12(14)16-7-10/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,18,19)
InChIKeyLHVSFTVSTZTHRR-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.21
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid

4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid (PubChem CID 90782417) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid
PubChem CID90782417
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CCC1NCc1ccc(Cl)nc1
InChIInChI=1S/C13H18ClN3O2/c1-9-8-17(13(18)19)5-4-11(9)15-6-10-2-3-12(14)16-7-10/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,18,19)
InChIKeyLHVSFTVSTZTHRR-UHFFFAOYSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid (CID 90782417) is 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid is CC1CN(C(=O)O)CCC1NCc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid?
The InChIKey is LHVSFTVSTZTHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9-8-17(13(18)19)5-4-11(9)15-6-10-2-3-12(14)16-7-10/h2-3,7,9,11,15H,4-6,8H2,1H3,(H,18,19).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid?
4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid has a molecular weight of 283.76 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methylamino]-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 90782417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).