methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate

C20H21NO3 — CID 14062331

IUPACmethyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-13(22)16-17(14-9-5-3-6-10-14)19(20(23)24-2)21-18(16)15-11-7-4-8-12-15/h3-12,16-19,21H,1-2H3/t16-,17-,18-,19-/m0/s1
InChIKeyNXVPMDAZXWJJIP-VJANTYMQSA-N
MW323.39 g/mol
LogP2.86
Rot. Bonds4

About methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate

methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate (PubChem CID 14062331) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
PubChem CID14062331
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(C)=O)[C@@H]1c1ccccc1
InChIInChI=1S/C20H21NO3/c1-13(22)16-17(14-9-5-3-6-10-14)19(20(23)24-2)21-18(16)15-11-7-4-8-12-15/h3-12,16-19,21H,1-2H3/t16-,17-,18-,19-/m0/s1
InChIKeyNXVPMDAZXWJJIP-VJANTYMQSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572223
methyl (2S,4R,5R)-4-cyano-2-methyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate
CID 44572273
diethyl (3R,4R,5S)-5-(2-fluorophenyl)-4-formyl-3-methylpyrrolidine-2,2-dicarboxylate
CID 135005936
Methyl (5S)-5-phenyl-L-prolinate
CID 11063577
Methyl 3-phenylpyrrolidine-2-carboxylate hydrochloride
CID 77334315
(2S,5S)-Methyl 5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 86767615
rel-(1R,3S,3aR,4aR,5S,7R,7aS,8aS)-Dimethyl 3,7-bis(2-fluorophenyl)-1,5-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,5-dicarboxylate
CID 56656562
(1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(3'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656565
(1S,3R,3aS,4aS,5R,7S,7aR,8aR)-Dimethyl 3,5-bis(4'-fluorophenyl)-1,7-dimethyl-4,8-dioxododecahydropyrrolo[3,4-f]isoindole-1,7-dicarboxylate
CID 56656566

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate (CID 14062331) is methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2)[C@@H](C(C)=O)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate?
The InChIKey is NXVPMDAZXWJJIP-VJANTYMQSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(22)16-17(14-9-5-3-6-10-14)19(20(23)24-2)21-18(16)15-11-7-4-8-12-15/h3-12,16-19,21H,1-2H3/t16-,17-,18-,19-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 14062331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).