5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid

C12H23NO2 — CID 163404269

IUPAC5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid
SMILESCC(CCCC(=O)O)N1C[C@@H](C)[C@H](C)C1
InChIInChI=1S/C12H23NO2/c1-9-7-13(8-10(9)2)11(3)5-4-6-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11?/m1/s1
InChIKeyXPBOTYNZLMSZAD-DIOIDXFWSA-N
MW213.32 g/mol
LogP2.22
Rot. Bonds5

About 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid

5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid (PubChem CID 163404269) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid
PubChem CID163404269
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid
SMILESCC(CCCC(=O)O)N1C[C@@H](C)[C@H](C)C1
InChIInChI=1S/C12H23NO2/c1-9-7-13(8-10(9)2)11(3)5-4-6-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11?/m1/s1
InChIKeyXPBOTYNZLMSZAD-DIOIDXFWSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-phenylazetidin-1-yl)hexanoic acid
CID 82848109
5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]-2-formamidohexanoic acid
CID 175824219
5-(2,7-dioxoazepan-1-yl)hexanoic acid
CID 82846685
2-(1-octan-2-ylazetidin-3-yl)acetic acid
CID 65069289
5-(2,5-dioxopyrrol-1-yl)hexanoic acid
CID 23174647
5,5-dihydroxypentanoic acid
CID 57194054
5-chlorohexanoic acid
CID 18541668
6-cyclohexyl-5-methylhexanoic acid
CID 70072548
4-(3,4-dimethylpiperidin-1-yl)butanoic acid
CID 115873359
5-cyclopentylhexanoic acid
CID 69016722
5-(2-oxopiperidin-1-yl)hexanoic acid
CID 82847597
6-(3-ethylazetidin-1-yl)-2-methylheptanoic acid
CID 79695121

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid (CID 163404269) is 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid is CC(CCCC(=O)O)N1C[C@@H](C)[C@H](C)C1.
What is the InChIKey of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid?
The InChIKey is XPBOTYNZLMSZAD-DIOIDXFWSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9-7-13(8-10(9)2)11(3)5-4-6-12(14)15/h9-11H,4-8H2,1-3H3,(H,14,15)/t9-,10-,11?/m1/s1.
What are the key properties of 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid?
5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 163404269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).