(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

C17H22FNO3 — CID 68860633

IUPAC(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESCCC(F)[C@H]1CN([C@H](C)c2ccccc2)C(=O)[C@@]1(C)C(=O)O
InChIInChI=1S/C17H22FNO3/c1-4-14(18)13-10-19(15(20)17(13,3)16(21)22)11(2)12-8-6-5-7-9-12/h5-9,11,13-14H,4,10H2,1-3H3,(H,21,22)/t11-,13-,14?,17+/m1/s1
InChIKeyVISCMRIHKFJSGT-OMNRQDJKSA-N
MW307.37 g/mol
LogP3.05
Rot. Bonds5

About (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (PubChem CID 68860633) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
PubChem CID68860633
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
SMILESCCC(F)[C@H]1CN([C@H](C)c2ccccc2)C(=O)[C@@]1(C)C(=O)O
InChIInChI=1S/C17H22FNO3/c1-4-14(18)13-10-19(15(20)17(13,3)16(21)22)11(2)12-8-6-5-7-9-12/h5-9,11,13-14H,4,10H2,1-3H3,(H,21,22)/t11-,13-,14?,17+/m1/s1
InChIKeyVISCMRIHKFJSGT-OMNRQDJKSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(4R)-4-hydroxy-3,3-dimethyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 99770501
(1S,5R)-1-acetyl-3-[(1S)-1-phenylethyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 102533006
2-[4-oxo-5-[(1R)-1-phenylethyl]-5-azaspiro[2.4]heptan-7-yl]acetic acid
CID 143324738
(3R)-2-butyl-3-methyl-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 68861605
(3R,4S)-3-fluoro-4-(1-methylcyclobutyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 159987435
4-(1-fluoroethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 58945362
(4E)-4-hydroxyimino-3,3-dimethyl-1-(1-phenylethyl)pyrrolidin-2-one
CID 19354256
(3aS,6aS)-5-fluoro-3-oxo-2-(1-phenylethyl)-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-6a-carboxylic acid
CID 143715102
(2R)-5,6-dioxo-4-[(1R)-1-phenylethyl]piperazine-2-carboxylic acid
CID 142671782
benzyl (5R,6S)-5,6-diethyl-5-methyl-4-oxo-3-[(1S)-1-phenylethyl]-1,3-diazinane-1-carboxylate
CID 10024437
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929
4-(hydroxymethyl)-1-[(1R)-1-phenylethyl]imidazolidin-2-one
CID 66713277

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid (CID 68860633) is (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is CCC(F)[C@H]1CN([C@H](C)c2ccccc2)C(=O)[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VISCMRIHKFJSGT-OMNRQDJKSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-4-14(18)13-10-19(15(20)17(13,3)16(21)22)11(2)12-8-6-5-7-9-12/h5-9,11,13-14H,4,10H2,1-3H3,(H,21,22)/t11-,13-,14?,17+/m1/s1.
What are the key properties of (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-fluoropropyl)-3-methyl-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68860633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).