1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C13H22N2O5S — CID 81043035

IUPAC1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCCS1(=O)=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O5S/c16-11(17)13(6-2-1-3-7-13)15-12(18)14-9-10-5-4-8-21(10,19)20/h10H,1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyWUNOEUNJSRLYIO-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.65
Rot. Bonds4

About 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 81043035) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID81043035
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1CCCS1(=O)=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H22N2O5S/c16-11(17)13(6-2-1-3-7-13)15-12(18)14-9-10-5-4-8-21(10,19)20/h10H,1-9H2,(H,16,17)(H2,14,15,18)
InChIKeyWUNOEUNJSRLYIO-UHFFFAOYSA-N
XLogP0.65
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 61206220
1-(cyclopentylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162661
1-[(2-methylcyclopropyl)methylcarbamoylamino]cycloheptane-1-carboxylic acid
CID 113464039
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113
1-(2-cyclobutylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113364347
3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 113308333
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
1-[(5,5-dimethyloxolan-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 116520999
1-[(1-methylpiperidin-3-yl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162898
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 81040665
1-(2-cyclopentyloxyethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63832820

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 81043035) is 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is O=C(NCC1CCCS1(=O)=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is WUNOEUNJSRLYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-11(17)13(6-2-1-3-7-13)15-12(18)14-9-10-5-4-8-21(10,19)20/h10H,1-9H2,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81043035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).