methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate

C15H29NO3S — CID 79586956

IUPACmethyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OC)CCCC1CCSCCOC
InChIInChI=1S/C15H29NO3S/c1-4-9-16-15(14(17)19-3)8-5-6-13(15)7-11-20-12-10-18-2/h13,16H,4-12H2,1-3H3
InChIKeyCBPKGUFOKZUBCK-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.47
Rot. Bonds10

About methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate

methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate (PubChem CID 79586956) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate
PubChem CID79586956
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Namemethyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate
SMILESCCCNC1(C(=O)OC)CCCC1CCSCCOC
InChIInChI=1S/C15H29NO3S/c1-4-9-16-15(14(17)19-3)8-5-6-13(15)7-11-20-12-10-18-2/h13,16H,4-12H2,1-3H3
InChIKeyCBPKGUFOKZUBCK-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
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-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylate
CID 79586684
1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79586535
methyl 2-[2-(2,2-difluoroethoxy)ethyl]-1-(propylamino)cyclopentane-1-carboxylate
CID 82006966
2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79587670
2-(2-ethylsulfanylethyl)-1-(propylamino)cyclopentane-1-carboxamide
CID 79588009
2-[2-(2-methoxyethoxy)ethyl]-1-(propylamino)cyclopentane-1-carboxamide
CID 79581463
[1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentyl]methanol
CID 79580965
2-[2-[ethyl(2-methoxyethyl)amino]ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79565480
methyl 1-(ethylamino)-2-[2-[ethyl(2-methoxyethyl)amino]ethyl]cyclopentane-1-carboxylate
CID 79564764
2-[2-(1-methoxypropan-2-yloxy)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79587363
methyl 1-(methylamino)-2-(2-pentoxyethyl)cyclopentane-1-carboxylate
CID 79587746
methyl 1-(cyclopropylamino)-2-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
CID 79588054

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate (CID 79586956) is methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate is CCCNC1(C(=O)OC)CCCC1CCSCCOC.
What is the InChIKey of methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate?
The InChIKey is CBPKGUFOKZUBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-4-9-16-15(14(17)19-3)8-5-6-13(15)7-11-20-12-10-18-2/h13,16H,4-12H2,1-3H3.
What are the key properties of methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate?
methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate has a molecular weight of 303.47 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 79586956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).