1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

C13H22N2O3 — CID 63627584

IUPAC1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N2CCCC2C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-10-4-2-7-14(9-6-10)13(18)15-8-3-5-11(15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)
InChIKeyBGURJTLWBILIHS-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.78
Rot. Bonds1

About 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 63627584) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID63627584
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)N2CCCC2C(=O)O)CC1
InChIInChI=1S/C13H22N2O3/c1-10-4-2-7-14(9-6-10)13(18)15-8-3-5-11(15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17)
InChIKeyBGURJTLWBILIHS-UHFFFAOYSA-N
XLogP1.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-(4-methylazepane-1-carbonyl)piperidine-2-carboxylic acid
CID 114425581
(2S)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 28509820
1-(pyrrolidine-1-carbonyl)azocane-2-carboxylic acid
CID 114239747
4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 63625992
(2S,4S)-4-hydroxy-1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 64713242
N'-hydroxy-1-(4-methylpiperidine-1-carbonyl)pyrrolidine-2-carboximidamide
CID 79163675
(2R)-1-(4-methoxypiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922853
(2S)-1-(4-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61421804
(2S)-1-(4-propylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78992815
(2R)-1-[4-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidine-2-carboxylic acid
CID 55150786
(2R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 78923051
1-(piperazine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61405416

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 63627584) is 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is CC1CCCN(C(=O)N2CCCC2C(=O)O)CC1.
What is the InChIKey of 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BGURJTLWBILIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10-4-2-7-14(9-6-10)13(18)15-8-3-5-11(15)12(16)17/h10-11H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63627584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).