trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H17F2NO3 — CID 166239722

IUPACtrans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N1CCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H17F2NO3/c17-13-2-1-9(6-14(13)18)5-10-3-4-19(8-10)15(20)11-7-12(11)16(21)22/h1-2,6,10-12H,3-5,7-8H2,(H,21,22)/t10?,11-,12-/m1/s1
InChIKeyJEGGEFHKQMZYPB-PQDIPPBSSA-N
MW309.31 g/mol
LogP2.08
Rot. Bonds4

About trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 166239722) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID166239722
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Nametrans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N1CCC(Cc2ccc(F)c(F)c2)C1
InChIInChI=1S/C16H17F2NO3/c17-13-2-1-9(6-14(13)18)5-10-3-4-19(8-10)15(20)11-7-12(11)16(21)22/h1-2,6,10-12H,3-5,7-8H2,(H,21,22)/t10?,11-,12-/m1/s1
InChIKeyJEGGEFHKQMZYPB-PQDIPPBSSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
1-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-hydroxyethanone
CID 122138939
2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166224707
[3-[(3,4-difluorophenyl)methyl]pyrrolidin-1-yl]-(2,3-dihydroxyphenyl)methanone
CID 122139592
3-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065991
trans-(1R,2R)-2-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99993220
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
5-[[1-(3-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-2-fluorobenzonitrile
CID 166295663
1-[(3,4-difluorophenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918627
[(3R)-3-aminopyrrolidin-1-yl]-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]methanone
CID 124699536
[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 171712163

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 166239722) is trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)N1CCC(Cc2ccc(F)c(F)c2)C1.
What is the InChIKey of trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is JEGGEFHKQMZYPB-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H17F2NO3/c17-13-2-1-9(6-14(13)18)5-10-3-4-19(8-10)15(20)11-7-12(11)16(21)22/h1-2,6,10-12H,3-5,7-8H2,(H,21,22)/t10?,11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166239722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).