methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate

C20H21NO3 — CID 1484818

IUPACmethyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccccc2)C[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-14-8-10-15(11-9-14)19(22)17-12-21(13-18(17)20(23)24-2)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyPAGXKYMJVPYEDR-ROUUACIJSA-N
MW323.39 g/mol
LogP3.10
Rot. Bonds4

About methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate

methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate (PubChem CID 1484818) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate
PubChem CID1484818
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccccc2)C[C@@H]1C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H21NO3/c1-14-8-10-15(11-9-14)19(22)17-12-21(13-18(17)20(23)24-2)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyPAGXKYMJVPYEDR-ROUUACIJSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-4-benzoyl-1-phenylpyrrolidin-3-yl]-phenylmethanone
CID 1481130
trans-methyl (1S,2S)-2-(4-methylbenzoyl)cyclopropane-1-carboxylate
CID 99992932
(4-fluorophenyl)-[(3S,4R)-4-(4-methylphenyl)-1-phenylpyrrolidin-3-yl]methanone
CID 1481125
[(3R,4S)-1-methyl-4-(4-methylbenzoyl)pyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 1481126
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913
[(3R,4S)-4-(4-chlorophenyl)-1-phenylpyrrolidin-3-yl]-(4-methoxyphenyl)methanone
CID 11875067
ethyl 4-benzoyl-1-methylpyrrolidine-3-carboxylate
CID 3738299
[(1R,2R)-2-(4-methylbenzoyl)cyclopropyl]-(4-methylphenyl)methanone
CID 12032685
(4-benzoyl-1-methylpyrrolidin-3-yl)-phenylmethanone
CID 4269490
methyl (2R,3R)-3-methoxy-1-phenylpyrrolidine-2-carboxylate
CID 164769702
(4-methylphenyl)-[4-[(1-phenylpyrrolidin-3-yl)amino]piperidin-1-yl]methanone
CID 131931128
(3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamic acid
CID 69232733

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate (CID 1484818) is methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(c2ccccc2)C[C@@H]1C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is PAGXKYMJVPYEDR-ROUUACIJSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-10-15(11-9-14)19(22)17-12-21(13-18(17)20(23)24-2)16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate?
methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-(4-methylbenzoyl)-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 1484818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).