3-(azocane-1-carbonylamino)-2-methylpropanoic acid

C12H22N2O3 — CID 62669756

IUPAC3-(azocane-1-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(11(15)16)9-13-12(17)14-7-5-3-2-4-6-8-14/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyRWHOHOZTWJHHMZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.68
Rot. Bonds3

About 3-(azocane-1-carbonylamino)-2-methylpropanoic acid

3-(azocane-1-carbonylamino)-2-methylpropanoic acid (PubChem CID 62669756) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(azocane-1-carbonylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(azocane-1-carbonylamino)-2-methylpropanoic acid
PubChem CID62669756
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-(azocane-1-carbonylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)N1CCCCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-10(11(15)16)9-13-12(17)14-7-5-3-2-4-6-8-14/h10H,2-9H2,1H3,(H,13,17)(H,15,16)
InChIKeyRWHOHOZTWJHHMZ-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
3-[(4-hydroxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62670284
2-methyl-3-[(4-propan-2-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 103500221
(2S)-3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 107838219
3-(azocane-1-carbonylamino)-2-hydroxypropanoic acid
CID 66165088
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-methylpropanoic acid
CID 62670111
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
N-(3-amino-3-imino-2-methylpropyl)piperidine-1-carboxamide
CID 79155299
N-[2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 115581577
N-(2-methylsulfanylpropyl)piperidine-1-carboxamide
CID 115760436
N-[2-methyl-3-(methylamino)propyl]azepane-1-carboxamide
CID 115302691
4-methyl-5-(piperidine-1-carbonylamino)pentanoic acid
CID 82682716

Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(azocane-1-carbonylamino)-2-methylpropanoic acid (CID 62669756) is 3-(azocane-1-carbonylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(azocane-1-carbonylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(azocane-1-carbonylamino)-2-methylpropanoic acid is CC(CNC(=O)N1CCCCCCC1)C(=O)O.
What is the InChIKey of 3-(azocane-1-carbonylamino)-2-methylpropanoic acid?
The InChIKey is RWHOHOZTWJHHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(11(15)16)9-13-12(17)14-7-5-3-2-4-6-8-14/h10H,2-9H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-(azocane-1-carbonylamino)-2-methylpropanoic acid?
3-(azocane-1-carbonylamino)-2-methylpropanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonylamino)-2-methylpropanoic acid is sourced from PubChem (CID 62669756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).