(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

C16H18FNO3 — CID 120978167

IUPAC(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ccc1F
InChIInChI=1S/C16H18FNO3/c1-9-6-11(4-5-14(9)17)15(19)18-7-12(10-2-3-10)13(8-18)16(20)21/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyPMABHNQIGQWGLE-OLZOCXBDSA-N
MW291.32 g/mol
LogP2.32
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978167) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120978167
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ccc1F
InChIInChI=1S/C16H18FNO3/c1-9-6-11(4-5-14(9)17)15(19)18-7-12(10-2-3-10)13(8-18)16(20)21/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyPMABHNQIGQWGLE-OLZOCXBDSA-N
XLogP2.32
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
(3R,4R)-4-cyclopropyl-1-[3-fluoro-4-(3-methylbutanoylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978850
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
(3R,4R)-4-cyclopropyl-1-(4-methylsulfanyl-3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 120980019
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
(3-amino-5-methylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 79993239
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
(3R,4R)-4-cyclopropyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979216

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120978167) is (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ccc1F.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMABHNQIGQWGLE-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-9-6-11(4-5-14(9)17)15(19)18-7-12(10-2-3-10)13(8-18)16(20)21/h4-6,10,12-13H,2-3,7-8H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.32, 3 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-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).