3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid

C23H31NO6 — CID 58263244

IUPAC3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid
SMILESCCCC(CC(=O)[C@@H]1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C23H31NO6/c1-5-9-16(20(26)21(27)28)13-19(25)18-12-17(15-10-7-6-8-11-15)14-24(18)22(29)30-23(2,3)4/h6-8,10-11,16-18H,5,9,12-14H2,1-4H3,(H,27,28)/t16?,17?,18-/m0/s1
InChIKeyYVXFMHWWGDWTQQ-ABHNRTSZSA-N
MW417.50 g/mol
LogP3.81
Rot. Bonds8

About 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid

3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid (PubChem CID 58263244) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid.

Molecular Properties

Compound Name3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid
PubChem CID58263244
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid
SMILESCCCC(CC(=O)[C@@H]1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)C(=O)O
InChIInChI=1S/C23H31NO6/c1-5-9-16(20(26)21(27)28)13-19(25)18-12-17(15-10-7-6-8-11-15)14-24(18)22(29)30-23(2,3)4/h6-8,10-11,16-18H,5,9,12-14H2,1-4H3,(H,27,28)/t16?,17?,18-/m0/s1
InChIKeyYVXFMHWWGDWTQQ-ABHNRTSZSA-N
XLogP3.81
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
(2S)-4-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175438631
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 4-(3,5-difluorophenyl)-2-pentanoylpyrrolidine-1-carboxylate
CID 134368175
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
tert-butyl (2R,3S)-2-hexyl-3-phenylazetidine-1-carboxylate
CID 11278560
tert-butyl 2-[[1-[(5-chloro-2-hydroxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 175552137
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid?
The IUPAC name of 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid (CID 58263244) is 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid.
What is the SMILES notation for 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid?
The canonical SMILES for 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid is CCCC(CC(=O)[C@@H]1CC(c2ccccc2)CN1C(=O)OC(C)(C)C)C(=O)C(=O)O.
What is the InChIKey of 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid?
The InChIKey is YVXFMHWWGDWTQQ-ABHNRTSZSA-N. The full InChI is InChI=1S/C23H31NO6/c1-5-9-16(20(26)21(27)28)13-19(25)18-12-17(15-10-7-6-8-11-15)14-24(18)22(29)30-23(2,3)4/h6-8,10-11,16-18H,5,9,12-14H2,1-4H3,(H,27,28)/t16?,17?,18-/m0/s1.
What are the key properties of 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid?
3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidin-2-yl]-2-oxoethyl]-2-oxohexanoic acid is sourced from PubChem (CID 58263244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).