methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate

C12H15ClN2O3 — CID 66484508

IUPACmethyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccncc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-15(7-3-4-11(16)18-2)12(17)9-5-6-14-8-10(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyHRBHOUUDYIBIBL-UHFFFAOYSA-N
MW270.72 g/mol
LogP1.76
Rot. Bonds5

About methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate

methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate (PubChem CID 66484508) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
PubChem CID66484508
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Namemethyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccncc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-15(7-3-4-11(16)18-2)12(17)9-5-6-14-8-10(9)13/h5-6,8H,3-4,7H2,1-2H3
InChIKeyHRBHOUUDYIBIBL-UHFFFAOYSA-N
XLogP1.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-amino-2-chlorobenzoyl)-methylamino]butanoate
CID 61109630
methyl 3-[(3-chloropyridine-4-carbonyl)-(2-methoxyethyl)amino]propanoate
CID 79078825
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
3-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 66482556
3-chloro-N-methyl-N-[2-(methylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 66464024
4-[(3-methoxypyridine-4-carbonyl)-methylamino]butanoic acid
CID 105063090
methyl 4-[(2-bromo-5-chlorobenzoyl)-methylamino]butanoate
CID 78850133
3-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpyridine-4-carboxamide
CID 66484932
methyl 4-[1H-imidazole-5-carbonyl(methyl)amino]butanoate
CID 62659533
methyl 6-[(4-chloropyridine-3-carbonyl)amino]hexanoate
CID 103871236
3-chloro-N-methyl-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 66463234
3-chloro-N-[(4-ethylphenyl)methyl]-N-methylpyridine-4-carboxamide
CID 66482539

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate (CID 66484508) is methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccncc1Cl.
What is the InChIKey of methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate?
The InChIKey is HRBHOUUDYIBIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-15(7-3-4-11(16)18-2)12(17)9-5-6-14-8-10(9)13/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate?
methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate has a molecular weight of 270.72 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-chloropyridine-4-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 66484508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).