ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate

C14H25NO4S — CID 79672262

IUPACethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC2CC2)CCC(SCC(O)CO)C1
InChIInChI=1S/C14H25NO4S/c1-2-19-13(18)14(15-10-3-4-10)6-5-12(7-14)20-9-11(17)8-16/h10-12,15-17H,2-9H2,1H3
InChIKeyLCUIQRSLFLQUCL-UHFFFAOYSA-N
MW303.42 g/mol
LogP0.68
Rot. Bonds8

About ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate

ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate (PubChem CID 79672262) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate
PubChem CID79672262
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Nameethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC2CC2)CCC(SCC(O)CO)C1
InChIInChI=1S/C14H25NO4S/c1-2-19-13(18)14(15-10-3-4-10)6-5-12(7-14)20-9-11(17)8-16/h10-12,15-17H,2-9H2,1H3
InChIKeyLCUIQRSLFLQUCL-UHFFFAOYSA-N
XLogP0.68
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(cyclopentylmethylsulfanyl)-1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 79646486
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79656246
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
ethyl 1-(cyclopropylamino)-3-(1-ethoxypropan-2-yloxy)cyclopentane-1-carboxylate
CID 103489908
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 1-(cyclohexylamino)-3-ethylcyclopentane-1-carboxylate
CID 64514272
ethyl 1-(cyclopropylamino)-3-(4-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79645147
ethyl 1-(cyclopropylamino)-3-pentoxycyclopentane-1-carboxylate
CID 79648395
ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
ethyl 1-(cyclopropylamino)-3-[1-cyclopropylethyl(methyl)amino]cyclopentane-1-carboxylate
CID 79645866
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79646485

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate (CID 79672262) is ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate is CCOC(=O)C1(NC2CC2)CCC(SCC(O)CO)C1.
What is the InChIKey of ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate?
The InChIKey is LCUIQRSLFLQUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-2-19-13(18)14(15-10-3-4-10)6-5-12(7-14)20-9-11(17)8-16/h10-12,15-17H,2-9H2,1H3.
What are the key properties of ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate?
ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate has a molecular weight of 303.42 g/mol, XLogP of 0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79672262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).