methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate

C16H29NO3S — CID 79555486

IUPACmethyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC1CCSCC(C)CO
InChIInChI=1S/C16H29NO3S/c1-12(10-18)11-21-9-7-13-4-3-8-16(13,15(19)20-2)17-14-5-6-14/h12-14,17-18H,3-11H2,1-2H3
InChIKeyAXZIJDCRYIETIS-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.20
Rot. Bonds9

About methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate

methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate (PubChem CID 79555486) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate
PubChem CID79555486
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Namemethyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC1CCSCC(C)CO
InChIInChI=1S/C16H29NO3S/c1-12(10-18)11-21-9-7-13-4-3-8-16(13,15(19)20-2)17-14-5-6-14/h12-14,17-18H,3-11H2,1-2H3
InChIKeyAXZIJDCRYIETIS-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 79671934
methyl 1-(cyclopropylamino)-2-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
CID 79588054
methyl 1-(cyclopropylamino)-2-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 106924901
1-(cyclopropylamino)-2-(2-propan-2-ylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79587823
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79577410
1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79588230
methyl 1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 79586684
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(cyclopropylamino)cyclopentane-1-carboxamide
CID 79556952
methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate
CID 79586956
1-(cyclopropylamino)-2-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 79581172
ethyl 1-amino-2-[2-(2-methylbutylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 107755933
2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79577878

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate (CID 79555486) is methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate is COC(=O)C1(NC2CC2)CCCC1CCSCC(C)CO.
What is the InChIKey of methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate?
The InChIKey is AXZIJDCRYIETIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-12(10-18)11-21-9-7-13-4-3-8-16(13,15(19)20-2)17-14-5-6-14/h12-14,17-18H,3-11H2,1-2H3.
What are the key properties of methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate?
methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate has a molecular weight of 315.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79555486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).