1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

C13H21NO3S — CID 114117430

IUPAC1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCSC1(CNC(=O)C2(C(=O)O)CCC2)CCCC1
InChIInChI=1S/C13H21NO3S/c1-18-12(5-2-3-6-12)9-14-10(15)13(11(16)17)7-4-8-13/h2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyZWSQDOJCKMRLOK-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.03
Rot. Bonds5

About 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid

1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 114117430) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID114117430
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCSC1(CNC(=O)C2(C(=O)O)CCC2)CCCC1
InChIInChI=1S/C13H21NO3S/c1-18-12(5-2-3-6-12)9-14-10(15)13(11(16)17)7-4-8-13/h2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyZWSQDOJCKMRLOK-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-Cyclopentylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097137
1-(Cyclopentylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 62097269
1-[(1-Methylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 63831808
1-(2-Methylsulfanylethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 63958803
1-(3-Methylsulfanylpropylcarbamoyl)cyclobutane-1-carboxylic acid
CID 63958808
1-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 63959925
1-[[(2-Propylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 75383827
1-[(2-Methyl-2-methylsulfonylpropyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 79555582
1-[(2,2-Dimethylcyclopentyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 79872940
1-(Thiolan-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 80585841
1-(Thian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 80613090
1-[(2-Methylthiolan-2-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 80743410

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 114117430) is 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is CSC1(CNC(=O)C2(C(=O)O)CCC2)CCCC1.
What is the InChIKey of 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is ZWSQDOJCKMRLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-18-12(5-2-3-6-12)9-14-10(15)13(11(16)17)7-4-8-13/h2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid?
1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 114117430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).