methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate

C22H29NO6 — CID 11258184

IUPACmethyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
SMILESC=C(C)C1(O)CN(C(=O)c2ccccc2)[C@H](C(=O)OC)[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO6/c1-14(2)22(27)13-23(19(25)15-10-8-7-9-11-15)18(20(26)28-6)16(22)12-17(24)29-21(3,4)5/h7-11,16,18,27H,1,12-13H2,2-6H3/t16-,18+,22?/m1/s1
InChIKeyIDDCRAJXTDYQCA-CKYAKLRSSA-N
MW403.48 g/mol
LogP2.34
Rot. Bonds5

About methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate

methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate (PubChem CID 11258184) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
PubChem CID11258184
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Namemethyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate
SMILESC=C(C)C1(O)CN(C(=O)c2ccccc2)[C@H](C(=O)OC)[C@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO6/c1-14(2)22(27)13-23(19(25)15-10-8-7-9-11-15)18(20(26)28-6)16(22)12-17(24)29-21(3,4)5/h7-11,16,18,27H,1,12-13H2,2-6H3/t16-,18+,22?/m1/s1
InChIKeyIDDCRAJXTDYQCA-CKYAKLRSSA-N
XLogP2.34
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate 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

methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate
CID 58003730
tert-butyl 2-[(5-benzoyl-6-oxo-5-azaspiro[2.3]hexane-4-carbonyl)amino]acetate
CID 11210545
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
1-benzoyl-4-(2-cyanophenoxy)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 68804802
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 70314406
1-O-tert-butyl 2-O-methyl (2R,3S)-3-[(2-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 95735548
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate (CID 11258184) is methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate is C=C(C)C1(O)CN(C(=O)c2ccccc2)[C@H](C(=O)OC)[C@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
The InChIKey is IDDCRAJXTDYQCA-CKYAKLRSSA-N. The full InChI is InChI=1S/C22H29NO6/c1-14(2)22(27)13-23(19(25)15-10-8-7-9-11-15)18(20(26)28-6)16(22)12-17(24)29-21(3,4)5/h7-11,16,18,27H,1,12-13H2,2-6H3/t16-,18+,22?/m1/s1.
What are the key properties of methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate?
methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-benzoyl-4-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-prop-1-en-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11258184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).