1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid

C15H26N2O4 — CID 116635552

IUPAC1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)N2CCCCCC2CO)C1
InChIInChI=1S/C15H26N2O4/c1-15(13(19)20)7-5-8-16(11-15)14(21)17-9-4-2-3-6-12(17)10-18/h12,18H,2-11H2,1H3,(H,19,20)
InChIKeyKYMFQPFXGXLZDV-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.53
Rot. Bonds2

About 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 116635552) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID116635552
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)N2CCCCCC2CO)C1
InChIInChI=1S/C15H26N2O4/c1-15(13(19)20)7-5-8-16(11-15)14(21)17-9-4-2-3-6-12(17)10-18/h12,18H,2-11H2,1H3,(H,19,20)
InChIKeyKYMFQPFXGXLZDV-UHFFFAOYSA-N
XLogP1.53
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 63136615
1-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147899
1-[3-(hydroxymethyl)piperidine-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 63135979
(3S)-1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 81125270
1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 61407742
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 107228308
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65282949
1-(cyclohexanecarbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166325
2-[1-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidin-3-yl]acetic acid
CID 62674492
1-(dimethylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 63136050
2-[1-(piperidine-1-carbonyl)piperidin-2-yl]acetic acid
CID 61181297
3-[1-(3-hydroxy-3-methylpyrrolidine-1-carbonyl)piperidin-2-yl]propanoic acid
CID 103357315

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid (CID 116635552) is 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)N2CCCCCC2CO)C1.
What is the InChIKey of 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is KYMFQPFXGXLZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-15(13(19)20)7-5-8-16(11-15)14(21)17-9-4-2-3-6-12(17)10-18/h12,18H,2-11H2,1H3,(H,19,20).
What are the key properties of 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepane-1-carbonyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 116635552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).