5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid

C9H15F2NO2 — CID 163404210

IUPAC5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C9H15F2NO2/c10-7-5-12(6-8(7)11)4-2-1-3-9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8-/m0/s1
InChIKeyYPOAOARLHFXOTQ-YUMQZZPRSA-N
MW207.22 g/mol
LogP1.23
Rot. Bonds5

About 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid

5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid (PubChem CID 163404210) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid
PubChem CID163404210
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C9H15F2NO2/c10-7-5-12(6-8(7)11)4-2-1-3-9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8-/m0/s1
InChIKeyYPOAOARLHFXOTQ-YUMQZZPRSA-N
XLogP1.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)butanoic acid
CID 106670158
5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pentanoic acid
CID 66391546
6-(aziridin-1-yl)hexanoic acid
CID 141385441
6-(3-propylazetidin-1-yl)hexanoic acid
CID 79686619
4-(3-propan-2-ylazetidin-1-yl)butanoic acid
CID 79687036
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]butanoic acid
CID 27351748
4-(3-aminopyrrolidin-1-yl)butanoic acid
CID 62069212
10-[1-(9-carboxynonyl)pyrrolidin-3-yl]decanoic acid
CID 150496556
4-[4-(2-carboxyethyl)piperazin-1-yl]butanoic acid
CID 82323105
5-(5-azaspiro[2.3]hexan-5-yl)pentanoic acid
CID 79695089
4-[4-(4-aminobutyl)piperazin-1-yl]butanoic acid
CID 59708799
6-piperazin-1-ylhexanoic acid
CID 54010280

Frequently Asked Questions

What is the IUPAC name of 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid?
The IUPAC name of 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid (CID 163404210) is 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid is O=C(O)CCCCN1C[C@H](F)[C@@H](F)C1.
What is the InChIKey of 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid?
The InChIKey is YPOAOARLHFXOTQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H15F2NO2/c10-7-5-12(6-8(7)11)4-2-1-3-9(13)14/h7-8H,1-6H2,(H,13,14)/t7-,8-/m0/s1.
What are the key properties of 5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid?
5-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pentanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.23, 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-difluoropyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 163404210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).