ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

C15H29NO3S — CID 79656246

IUPACethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(SCC(C)CO)C1
InChIInChI=1S/C15H29NO3S/c1-5-19-14(18)15(16-11(2)3)7-6-13(8-15)20-10-12(4)9-17/h11-13,16-17H,5-10H2,1-4H3
InChIKeyMZAPIICYEPNNQI-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.20
Rot. Bonds8

About ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate

ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 79656246) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID79656246
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Nameethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCC(SCC(C)CO)C1
InChIInChI=1S/C15H29NO3S/c1-5-19-14(18)15(16-11(2)3)7-6-13(8-15)20-10-12(4)9-17/h11-13,16-17H,5-10H2,1-4H3
InChIKeyMZAPIICYEPNNQI-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79646485
methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 107756037
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
ethyl 1-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79672262
ethyl 3-(furan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79644719
ethyl 1-(ethylamino)-3-(2-methylpropylsulfanyl)cyclohexane-1-carboxylate
CID 79638188
ethyl 3-(2-methylpentoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 103284950
ethyl 3-(3-methylbutylsulfanyl)-1-(propylamino)cyclopentane-1-carboxylate
CID 107756248
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
ethyl 3-[cyclopropylmethyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79655565
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate (CID 79656246) is ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCC(SCC(C)CO)C1.
What is the InChIKey of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is MZAPIICYEPNNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-5-19-14(18)15(16-11(2)3)7-6-13(8-15)20-10-12(4)9-17/h11-13,16-17H,5-10H2,1-4H3.
What are the key properties of ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate?
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 303.47 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79656246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).