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

C15H27NO4S — CID 79671934

IUPACmethyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC1CCSCC(O)CO
InChIInChI=1S/C15H27NO4S/c1-20-14(19)15(16-12-4-5-12)7-2-3-11(15)6-8-21-10-13(18)9-17/h11-13,16-18H,2-10H2,1H3
InChIKeyZACCLENWTXELCL-UHFFFAOYSA-N
MW317.45 g/mol
LogP0.93
Rot. Bonds9

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

methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate (PubChem CID 79671934) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate
PubChem CID79671934
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Namemethyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC2CC2)CCCC1CCSCC(O)CO
InChIInChI=1S/C15H27NO4S/c1-20-14(19)15(16-12-4-5-12)7-2-3-11(15)6-8-21-10-13(18)9-17/h11-13,16-18H,2-10H2,1H3
InChIKeyZACCLENWTXELCL-UHFFFAOYSA-N
XLogP0.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(cyclopropylamino)-2-[2-(3-hydroxy-2-methylpropyl)sulfanylethyl]cyclopentane-1-carboxylate
CID 79555486
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
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
1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79588230
2-(2-cyclopentylsulfanylethyl)-1-(cyclopropylamino)cyclopentane-1-carboxamide
CID 79582214
ethyl 1-(cyclopropylamino)-2-[2-(diethylamino)ethyl]cyclopentane-1-carboxylate
CID 79576054
methyl 1-(cyclopentylamino)-2-methylcyclopentane-1-carboxylate
CID 65045135

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate (CID 79671934) is methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate is COC(=O)C1(NC2CC2)CCCC1CCSCC(O)CO.
What is the InChIKey of methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The InChIKey is ZACCLENWTXELCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-20-14(19)15(16-12-4-5-12)7-2-3-11(15)6-8-21-10-13(18)9-17/h11-13,16-18H,2-10H2,1H3.
What are the key properties of methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate?
methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate has a molecular weight of 317.45 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylamino)-2-[2-(2,3-dihydroxypropylsulfanyl)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79671934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).