3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C14H25NO3S — CID 106495654

IUPAC3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(SCC2CCCO2)C1
InChIInChI=1S/C14H25NO3S/c1-10(2)15-14(13(16)17)6-5-12(8-14)19-9-11-4-3-7-18-11/h10-12,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyVZYCWCBVOVCKQB-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.27
Rot. Bonds6

About 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 106495654) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID106495654
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(SCC2CCCO2)C1
InChIInChI=1S/C14H25NO3S/c1-10(2)15-14(13(16)17)6-5-12(8-14)19-9-11-4-3-7-18-11/h10-12,15H,3-9H2,1-2H3,(H,16,17)
InChIKeyVZYCWCBVOVCKQB-UHFFFAOYSA-N
XLogP2.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)cyclohexane-1-carboxamide
CID 106495653
methyl 1-(cyclopropylamino)-3-(oxolan-2-ylmethylsulfanyl)cyclopentane-1-carboxylate
CID 106495655
3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79656821
[1-amino-3-(oxolan-2-ylmethylsulfanyl)cyclopentyl]methanol
CID 106497567
1-(oxolan-2-ylmethylamino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088729
ethyl 3-(cyclopentylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79646485
1-[2-(oxolan-2-yl)ethylamino]cyclobutane-1-carboxylic acid
CID 81167545
ethyl 3-(oxolan-2-ylmethoxy)-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79647207
3-methyl-1-[[2-(oxolan-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 65157180
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
3-[methyl(oxan-4-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654981
3-[methyl(oxan-3-ylmethyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79644944

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 106495654) is 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCC(SCC2CCCO2)C1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is VZYCWCBVOVCKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-10(2)15-14(13(16)17)6-5-12(8-14)19-9-11-4-3-7-18-11/h10-12,15H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 287.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106495654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).