(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid

C19H21F2NO3 — CID 120977966

IUPAC(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2(c3ccc(F)cc3F)CCC2)C[C@@H]1C1CC1
InChIInChI=1S/C19H21F2NO3/c20-12-4-5-15(16(21)8-12)19(6-1-7-19)18(25)22-9-13(11-2-3-11)14(10-22)17(23)24/h4-5,8,11,13-14H,1-3,6-7,9-10H2,(H,23,24)/t13-,14+/m1/s1
InChIKeyDEUVBXNVHIZPCD-KGLIPLIRSA-N
MW349.38 g/mol
LogP2.96
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120977966) has the molecular formula C19H21F2NO3 and a molecular weight of 349.38 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120977966
Molecular FormulaC19H21F2NO3
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)C2(c3ccc(F)cc3F)CCC2)C[C@@H]1C1CC1
InChIInChI=1S/C19H21F2NO3/c20-12-4-5-15(16(21)8-12)19(6-1-7-19)18(25)22-9-13(11-2-3-11)14(10-22)17(23)24/h4-5,8,11,13-14H,1-3,6-7,9-10H2,(H,23,24)/t13-,14+/m1/s1
InChIKeyDEUVBXNVHIZPCD-KGLIPLIRSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 122108764
(3R,4R)-4-cyclopropyl-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120979900
1-[1-(2,4-difluorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120533926
(3R,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979880
1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-sulfonamide
CID 154737138
(3R,4R)-1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978259
[1-(2,4-difluorophenyl)cyclobutyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995939
1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529406
(3R,4R)-4-cyclopropyl-1-[1-(3-methoxyphenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 120978354
(3R,4R)-4-cyclopropyl-1-[3-(2,5-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978106
(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122109083
1-[2-[[1-(2,4-difluorophenyl)cyclobutanecarbonyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534326

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid (CID 120977966) is (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)C2(c3ccc(F)cc3F)CCC2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DEUVBXNVHIZPCD-KGLIPLIRSA-N. The full InChI is InChI=1S/C19H21F2NO3/c20-12-4-5-15(16(21)8-12)19(6-1-7-19)18(25)22-9-13(11-2-3-11)14(10-22)17(23)24/h4-5,8,11,13-14H,1-3,6-7,9-10H2,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[1-(2,4-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120977966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).