(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid

C9H15F2NO2 — CID 129494733

IUPAC(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@H](C(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-2-7(9(13)14)12-4-3-6(5-12)8(10)11/h6-8H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyDNQBQLZKXNIOFX-BQBZGAKWSA-N
MW207.22 g/mol
LogP1.44
Rot. Bonds4

About (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid

(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid (PubChem CID 129494733) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
PubChem CID129494733
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
SMILESCC[C@@H](C(=O)O)N1CC[C@H](C(F)F)C1
InChIInChI=1S/C9H15F2NO2/c1-2-7(9(13)14)12-4-3-6(5-12)8(10)11/h6-8H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1
InChIKeyDNQBQLZKXNIOFX-BQBZGAKWSA-N
XLogP1.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
(2R)-2-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]butanoic acid
CID 129495909
2-[4-(1-hydroxyethyl)piperidin-1-yl]butanoic acid
CID 103519870
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
CID 115314252
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614
2-(4-aminopiperidin-1-yl)butanoic acid;hydrochloride
CID 138695310
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497923
2-[3-(1,1-difluoroethyl)piperidin-1-yl]butanoic acid
CID 121202512
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid?
The IUPAC name of (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid (CID 129494733) is (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid is CC[C@@H](C(=O)O)N1CC[C@H](C(F)F)C1.
What is the InChIKey of (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid?
The InChIKey is DNQBQLZKXNIOFX-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-2-7(9(13)14)12-4-3-6(5-12)8(10)11/h6-8H,2-5H2,1H3,(H,13,14)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid?
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid has a molecular weight of 207.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 129494733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).