4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid

C15H26N2O4 — CID 115440562

IUPAC4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC1CCCCCN1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H26N2O4/c1-12-5-3-2-4-8-17(12)14(20)16-11-15(13(18)19)6-9-21-10-7-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyYFRSIPCNTKLXTQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.84
Rot. Bonds3

About 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440562) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115440562
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC1CCCCCN1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C15H26N2O4/c1-12-5-3-2-4-8-17(12)14(20)16-11-15(13(18)19)6-9-21-10-7-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyYFRSIPCNTKLXTQ-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2,4-dimethylpiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440502
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
3-[(2-methylazepane-1-carbonyl)amino]oxolane-3-carboxylic acid
CID 64891868
4-[[(1-butanoylpiperidine-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542126
4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
1-[[(3-methylthiomorpholine-4-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444811
4-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 102962837
4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440266
4-[[(3-fluoropiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 154865412
1-[[(3-ethylmorpholine-4-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115436758
N-(1-adamantylmethyl)-2-methylpiperidine-1-carboxamide
CID 108870375

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115440562) is 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid is CC1CCCCCN1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is YFRSIPCNTKLXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-12-5-3-2-4-8-17(12)14(20)16-11-15(13(18)19)6-9-21-10-7-15/h12H,2-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).