methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C16H22FNO2S — CID 79645435

IUPACmethyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2S/c1-11(2)18-16(15(19)20-3)9-8-14(10-16)21-13-6-4-12(17)5-7-13/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyUHQMRBPOVDOWKZ-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.38
Rot. Bonds5

About methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79645435) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79645435
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Namemethyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCC(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H22FNO2S/c1-11(2)18-16(15(19)20-3)9-8-14(10-16)21-13-6-4-12(17)5-7-13/h4-7,11,14,18H,8-10H2,1-3H3
InChIKeyUHQMRBPOVDOWKZ-UHFFFAOYSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79645435) is methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is COC(=O)C1(NC(C)C)CCC(Sc2ccc(F)cc2)C1.
What is the InChIKey of methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is UHQMRBPOVDOWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c1-11(2)18-16(15(19)20-3)9-8-14(10-16)21-13-6-4-12(17)5-7-13/h4-7,11,14,18H,8-10H2,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79645435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).