(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H17F2NO3 — CID 124695295

IUPAC(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@@H]2c2c(F)cccc2F)C1
InChIInChI=1S/C16H17F2NO3/c1-16(15(21)22)5-6-19(8-16)14(20)10-7-9(10)13-11(17)3-2-4-12(13)18/h2-4,9-10H,5-8H2,1H3,(H,21,22)/t9-,10+,16-/m0/s1
InChIKeyVIUCZHFCQJRPHG-IEVXNVSRSA-N
MW309.31 g/mol
LogP2.39
Rot. Bonds3

About (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124695295) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124695295
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@@H]2c2c(F)cccc2F)C1
InChIInChI=1S/C16H17F2NO3/c1-16(15(21)22)5-6-19(8-16)14(20)10-7-9(10)13-11(17)3-2-4-12(13)18/h2-4,9-10H,5-8H2,1H3,(H,21,22)/t9-,10+,16-/m0/s1
InChIKeyVIUCZHFCQJRPHG-IEVXNVSRSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256820
(3S)-1-[(1S,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132387
1-[2-(2,5-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257216
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone
CID 120803863
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chloro-6-fluorophenyl)cyclopropyl]methanone;hydrochloride
CID 120814129
2-[1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178221
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251379
trans-(1R,2R)-2-(2,6-difluorophenyl)cyclopropane-1-carboxylic acid
CID 93299333
[2-(2,6-difluorophenyl)cyclopropyl]-(3-hydroxypiperidin-1-yl)methanone
CID 111421550
3-methyl-1-[2-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-3-carboxylic acid
CID 115731665
(3R)-1-[(Z)-3-(2-fluorophenyl)prop-2-enoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 129407779

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 124695295) is (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2C[C@@H]2c2c(F)cccc2F)C1.
What is the InChIKey of (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VIUCZHFCQJRPHG-IEVXNVSRSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-16(15(21)22)5-6-19(8-16)14(20)10-7-9(10)13-11(17)3-2-4-12(13)18/h2-4,9-10H,5-8H2,1H3,(H,21,22)/t9-,10+,16-/m0/s1.
What are the key properties of (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R,2S)-2-(2,6-difluorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).