1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid

C13H22N2O5S — CID 61180971

IUPAC1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NC2CCS(=O)(=O)C2)(C(=O)O)CC1
InChIInChI=1S/C13H22N2O5S/c1-9-2-5-13(6-3-9,11(16)17)15-12(18)14-10-4-7-21(19,20)8-10/h9-10H,2-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyARYPTLBPWQJLGQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.51
Rot. Bonds3

About 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid

1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 61180971) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID61180971
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(NC(=O)NC2CCS(=O)(=O)C2)(C(=O)O)CC1
InChIInChI=1S/C13H22N2O5S/c1-9-2-5-13(6-3-9,11(16)17)15-12(18)14-10-4-7-21(19,20)8-10/h9-10H,2-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyARYPTLBPWQJLGQ-UHFFFAOYSA-N
XLogP0.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-[(3-methylcyclopentyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 114548885
2-[1-[(1,1-dioxothiolan-3-yl)carbamoylamino]cyclobutyl]acetic acid
CID 79845778
1-[(1,1-dioxothiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095028
1-(cyclooctylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 61181425
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495
1-[[(E)-but-2-enoyl]amino]-4-methylcyclohexane-1-carboxylic acid
CID 43163116
1-(3-ethylpentan-3-ylcarbamoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 65042943
1-[(1-methylpiperidin-3-yl)carbamoylamino]cycloheptane-1-carboxylic acid
CID 61223429

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid (CID 61180971) is 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(NC(=O)NC2CCS(=O)(=O)C2)(C(=O)O)CC1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is ARYPTLBPWQJLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-9-2-5-13(6-3-9,11(16)17)15-12(18)14-10-4-7-21(19,20)8-10/h9-10H,2-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid?
1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)carbamoylamino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61180971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).