methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C17H25NO2S — CID 79645969

IUPACmethyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCC(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO2S/c1-12(2)18-17(16(19)20-4)9-8-15(11-17)21-14-7-5-6-13(3)10-14/h5-7,10,12,15,18H,8-9,11H2,1-4H3
InChIKeyLUURVTPQFNECHF-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.55
Rot. Bonds5

About methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79645969) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79645969
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Namemethyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCC(Sc2cccc(C)c2)C1
InChIInChI=1S/C17H25NO2S/c1-12(2)18-17(16(19)20-4)9-8-15(11-17)21-14-7-5-6-13(3)10-14/h5-7,10,12,15,18H,8-9,11H2,1-4H3
InChIKeyLUURVTPQFNECHF-UHFFFAOYSA-N
XLogP3.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79645969) is methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is COC(=O)C1(NC(C)C)CCC(Sc2cccc(C)c2)C1.
What is the InChIKey of methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is LUURVTPQFNECHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-12(2)18-17(16(19)20-4)9-8-15(11-17)21-14-7-5-6-13(3)10-14/h5-7,10,12,15,18H,8-9,11H2,1-4H3.
What are the key properties of methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 307.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methylphenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79645969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).