1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid

C12H23NO3S — CID 79656319

IUPAC1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(SCCCOC)C1
InChIInChI=1S/C12H23NO3S/c1-3-13-12(11(14)15)6-5-10(9-12)17-8-4-7-16-2/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeySGLUGBKHHVRQIB-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.74
Rot. Bonds8

About 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid

1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 79656319) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID79656319
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(SCCCOC)C1
InChIInChI=1S/C12H23NO3S/c1-3-13-12(11(14)15)6-5-10(9-12)17-8-4-7-16-2/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeySGLUGBKHHVRQIB-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(ethylamino)-3-(2-methoxyethylsulfanyl)cyclopentane-1-carboxylate
CID 79653590
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
ethyl 1-(ethylamino)-3-pentylsulfanylcyclopentane-1-carboxylate
CID 107755552
ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79635796
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300
methyl 1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634851
3-[cyclopropyl(2-methoxyethyl)amino]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79655734
1-(cyclopropylamino)-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxamide
CID 79635892
methyl 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79634347
1-(ethylamino)-3-[2-(ethylamino)-2-oxoethyl]sulfanylcyclohexane-1-carboxylic acid
CID 114234386

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid (CID 79656319) is 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCC(SCCCOC)C1.
What is the InChIKey of 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is SGLUGBKHHVRQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-13-12(11(14)15)6-5-10(9-12)17-8-4-7-16-2/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid?
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 261.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79656319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).