(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H17F2NO3 — CID 120952585

IUPAC(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCc2cc(F)ccc2F)C[C@H]1C(=O)O
InChIInChI=1S/C15H17F2NO3/c1-9-7-18(8-12(9)15(20)21)14(19)5-2-10-6-11(16)3-4-13(10)17/h3-4,6,9,12H,2,5,7-8H2,1H3,(H,20,21)/t9-,12-/m1/s1
InChIKeyZMXLRDKVYJEYIB-BXKDBHETSA-N
MW297.30 g/mol
LogP2.08
Rot. Bonds4

About (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952585) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952585
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCc2cc(F)ccc2F)C[C@H]1C(=O)O
InChIInChI=1S/C15H17F2NO3/c1-9-7-18(8-12(9)15(20)21)14(19)5-2-10-6-11(16)3-4-13(10)17/h3-4,6,9,12H,2,5,7-8H2,1H3,(H,20,21)/t9-,12-/m1/s1
InChIKeyZMXLRDKVYJEYIB-BXKDBHETSA-N
XLogP2.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[3-(2,5-difluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978106
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
1-(4-aminopiperidin-1-yl)-3-(2,5-difluorophenyl)propan-1-one
CID 119375776
1-[2-(2,5-difluorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122118895
4-methyl-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63720108
1-[3-(4-aminophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 115341451
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
1-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721887
(3S,4S)-1-[(2-bromo-5-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086279
(3S,4S)-1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-4-methylpyrrolidine-3-carboxamide
CID 128984027
3-(2,5-difluorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647221
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-3-(2,5-difluorophenyl)propan-1-one
CID 167815653

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952585) is (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCc2cc(F)ccc2F)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZMXLRDKVYJEYIB-BXKDBHETSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-9-7-18(8-12(9)15(20)21)14(19)5-2-10-6-11(16)3-4-13(10)17/h3-4,6,9,12H,2,5,7-8H2,1H3,(H,20,21)/t9-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 297.30 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 (3S,4S)-1-[3-(2,5-difluorophenyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).