1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid

C13H22N2O5S — CID 81041913

IUPAC1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H22N2O5S/c16-12(17)11-6-2-1-3-7-15(11)13(18)14-9-10-5-4-8-21(10,19)20/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyJJNGFYGKZIRRCN-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.60
Rot. Bonds3

About 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid

1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid (PubChem CID 81041913) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
PubChem CID81041913
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H22N2O5S/c16-12(17)11-6-2-1-3-7-15(11)13(18)14-9-10-5-4-8-21(10,19)20/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyJJNGFYGKZIRRCN-UHFFFAOYSA-N
XLogP0.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-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

1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 81039875
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
1-(2-cyclopropylethylcarbamoyl)azocane-2-carboxylic acid
CID 114239870
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 64564669
2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 81040817
1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61191761
1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 79350073
1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
CID 64564676
1-(prop-2-ynylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61192237
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)azepane-2-carboxylic acid
CID 64561943
1-[3-(methylamino)propylcarbamoyl]piperidine-2-carboxylic acid
CID 61404205

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid (CID 81041913) is 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
The InChIKey is JJNGFYGKZIRRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-12(17)11-6-2-1-3-7-15(11)13(18)14-9-10-5-4-8-21(10,19)20/h10-11H,1-9H2,(H,14,18)(H,16,17).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid?
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 81041913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).