2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid

C15H20N2O3 — CID 129488825

IUPAC2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
SMILESCc1cccc(C(=O)N2CCC[C@H](CC(=O)O)CC2)n1
InChIInChI=1S/C15H20N2O3/c1-11-4-2-6-13(16-11)15(20)17-8-3-5-12(7-9-17)10-14(18)19/h2,4,6,12H,3,5,7-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyABVOQQRXHWTOBR-LBPRGKRZSA-N
MW276.34 g/mol
LogP2.11
Rot. Bonds3

About 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid

2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid (PubChem CID 129488825) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
PubChem CID129488825
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid
SMILESCc1cccc(C(=O)N2CCC[C@H](CC(=O)O)CC2)n1
InChIInChI=1S/C15H20N2O3/c1-11-4-2-6-13(16-11)15(20)17-8-3-5-12(7-9-17)10-14(18)19/h2,4,6,12H,3,5,7-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyABVOQQRXHWTOBR-LBPRGKRZSA-N
XLogP2.11
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4S)-1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 129489418
2-[1-(5-methylpyrazine-2-carbonyl)azepan-4-yl]acetic acid
CID 120950013
[3-(hydroxymethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43422119
[(4S)-4-[(5-aminopyrazin-2-yl)methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124961132
[3-(bromomethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80666813
2-[4-(6-methylpyridine-2-carbonyl)piperazin-1-yl]-2-oxoacetic acid
CID 167780535
[4-[[5-(methylamino)pyrazin-2-yl]methyl]azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110112663
2-[1-(6-chloropyridine-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690770
2-[1-(2,6-difluorobenzoyl)azepan-4-yl]acetic acid
CID 120950031
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951
(6-methyl-2-pyridinyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110462510
2-cyclopentyl-1-(6-methyl-2-pyridinyl)ethanone
CID 63555756

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid (CID 129488825) is 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid is Cc1cccc(C(=O)N2CCC[C@H](CC(=O)O)CC2)n1.
What is the InChIKey of 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid?
The InChIKey is ABVOQQRXHWTOBR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-4-2-6-13(16-11)15(20)17-8-3-5-12(7-9-17)10-14(18)19/h2,4,6,12H,3,5,7-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid?
2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-(6-methylpyridine-2-carbonyl)azepan-4-yl]acetic acid is sourced from PubChem (CID 129488825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).