1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid

C16H28N2O3 — CID 107071729

IUPAC1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N2CCCC(C)(C)CC2)C1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-12-6-4-10-18(13(12)14(19)20)15(21)17-9-5-7-16(2,3)8-11-17/h12-13H,4-11H2,1-3H3,(H,19,20)
InChIKeyAUMMRRRPNFVZDB-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.80
Rot. Bonds1

About 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid

1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid (PubChem CID 107071729) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
PubChem CID107071729
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N2CCCC(C)(C)CC2)C1C(=O)O
InChIInChI=1S/C16H28N2O3/c1-12-6-4-10-18(13(12)14(19)20)15(21)17-9-5-7-16(2,3)8-11-17/h12-13H,4-11H2,1-3H3,(H,19,20)
InChIKeyAUMMRRRPNFVZDB-UHFFFAOYSA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methoxypiperidine-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071317
1-(3-ethylpiperidine-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071356
(4R)-3-(4,4-dimethylazepane-1-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 65282799
1-[2-(hydroxymethyl)morpholine-4-carbonyl]-3-methylpiperidine-2-carboxylic acid
CID 107071792
1-(2-ethylmorpholine-4-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071345
2-(4,4-dimethylazepane-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976964
1-(2-cyanomorpholine-4-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071765
1-(3-methoxycarbonylpyrrolidine-1-carbonyl)-3-methylpiperidine-2-carboxylic acid
CID 107071779
1-[(3,3-dimethylcyclopentyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071939
3-methyl-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 104937291
3-methyl-1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 102781941
(2,3-dimethylpiperidin-1-yl)-pyrrolidin-1-ylmethanone
CID 115665198

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid (CID 107071729) is 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)N2CCCC(C)(C)CC2)C1C(=O)O.
What is the InChIKey of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid?
The InChIKey is AUMMRRRPNFVZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-6-4-10-18(13(12)14(19)20)15(21)17-9-5-7-16(2,3)8-11-17/h12-13H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid?
1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylazepane-1-carbonyl)-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107071729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).