ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C16H25NO3S — CID 79644719

IUPACethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(SCc2ccco2)C1
InChIInChI=1S/C16H25NO3S/c1-4-19-15(18)16(17-12(2)3)8-7-14(10-16)21-11-13-6-5-9-20-13/h5-6,9,12,14,17H,4,7-8,10-11H2,1-3H3
InChIKeyYTBYTPAHNGOSRF-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.37
Rot. Bonds7

About ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate

ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79644719) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79644719
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Nameethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(SCc2ccco2)C1
InChIInChI=1S/C16H25NO3S/c1-4-19-15(18)16(17-12(2)3)8-7-14(10-16)21-11-13-6-5-9-20-13/h5-6,9,12,14,17H,4,7-8,10-11H2,1-3H3
InChIKeyYTBYTPAHNGOSRF-UHFFFAOYSA-N
XLogP3.37
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79644719) is ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCC(SCc2ccco2)C1.
What is the InChIKey of ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is YTBYTPAHNGOSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-19-15(18)16(17-12(2)3)8-7-14(10-16)21-11-13-6-5-9-20-13/h5-6,9,12,14,17H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79644719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).