(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid

C19H19NO3 — CID 120952873

IUPAC(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19NO3/c1-13-11-20(12-17(13)19(22)23)18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyHVUWONJJIIGUBQ-CXAGYDPISA-N
MW309.37 g/mol
LogP3.15
Rot. Bonds3

About (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120952873) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120952873
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H19NO3/c1-13-11-20(12-17(13)19(22)23)18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyHVUWONJJIIGUBQ-CXAGYDPISA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313
(2,6-dimethylmorpholin-4-yl)-(4-phenylphenyl)methanone
CID 3118736
(3S,4S)-4-methyl-1-[4-(1,3-oxazol-5-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952551
(3S,4S)-1-[4-(benzenesulfonamido)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952283
(3S,4S)-4-methyl-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120952745
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
(3S,4S)-1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085428
1-(6-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63722081

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120952873) is (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HVUWONJJIIGUBQ-CXAGYDPISA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-11-20(12-17(13)19(22)23)18(21)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,13,17H,11-12H2,1H3,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).