2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

C12H23NO3S — CID 79582454

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSCCCO
InChIInChI=1S/C12H23NO3S/c1-13-12(11(15)16)6-2-4-10(12)5-9-17-8-3-7-14/h10,13-14H,2-9H2,1H3,(H,15,16)
InChIKeyRLMJDVMQQMIPAP-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.34
Rot. Bonds8

About 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79582454) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79582454
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC1CCSCCCO
InChIInChI=1S/C12H23NO3S/c1-13-12(11(15)16)6-2-4-10(12)5-9-17-8-3-7-14/h10,13-14H,2-9H2,1H3,(H,15,16)
InChIKeyRLMJDVMQQMIPAP-UHFFFAOYSA-N
XLogP1.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxamide
CID 79582927
1-(methylamino)-2-[2-(2-methylpropylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79588230
2-[2-(2-hydroxyethylsulfanyl)ethyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79587670
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79576244
1-(methylamino)-2-[2-(oxetan-3-ylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79582619
2-(2-methoxyethyl)-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79581865
1-(ethylamino)-2-[2-(2-methoxyethylsulfanyl)ethyl]cyclopentane-1-carboxylic acid
CID 79586535
2-[2-(cyclopentylmethylsulfanyl)ethyl]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79582767
[1-(methylamino)-2-(2-pentylsulfanylethyl)cyclopentyl]methanol
CID 107764649
2-[2-(4,4-dimethylpiperidin-1-yl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79564307
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79563722
2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79587585

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79582454) is 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCCC1CCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is RLMJDVMQQMIPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-13-12(11(15)16)6-2-4-10(12)5-9-17-8-3-7-14/h10,13-14H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid?
2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 261.39 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethyl]-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79582454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).