1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid

C13H18N2O2 — CID 64562578

IUPAC1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1ccncc1
InChIInChI=1S/C13H18N2O2/c16-13(17)12-4-2-1-3-9-15(12)10-11-5-7-14-8-6-11/h5-8,12H,1-4,9-10H2,(H,16,17)
InChIKeyYPMQKFWHJWSWMM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.91
Rot. Bonds3

About 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid

1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid (PubChem CID 64562578) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
PubChem CID64562578
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1ccncc1
InChIInChI=1S/C13H18N2O2/c16-13(17)12-4-2-1-3-9-15(12)10-11-5-7-14-8-6-11/h5-8,12H,1-4,9-10H2,(H,16,17)
InChIKeyYPMQKFWHJWSWMM-UHFFFAOYSA-N
XLogP1.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-1-(pyridin-4-ylmethyl)piperidine-2-carboxylate
CID 115371320
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049
1-[(3-chlorophenyl)methyl]azocane-2-carboxylic acid
CID 114239898
1-[(3,5-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 105404580
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
1-[(5-tert-butyl-3-pyridinyl)methyl]azepane-2-carboxylic acid
CID 167861858
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2S)-1-(pyridin-4-ylmethyl)piperidin-2-yl]methanone
CID 98759153
1-(pyridin-2-ylmethyl)piperidine-2-carboxylic acid
CID 3310789
(2R)-1-[(3-chloropyrazin-2-yl)methyl]piperidine-2-carboxylic acid
CID 97169176
1-[(3-hydroxyphenyl)methyl]piperidine-2-carboxylic acid
CID 65054111

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid (CID 64562578) is 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1ccncc1.
What is the InChIKey of 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid?
The InChIKey is YPMQKFWHJWSWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-13(17)12-4-2-1-3-9-15(12)10-11-5-7-14-8-6-11/h5-8,12H,1-4,9-10H2,(H,16,17).
What are the key properties of 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid?
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64562578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).