methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate

C25H29NO6 — CID 58003730

IUPACmethyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC(=O)OC(C)(C)C)[C@H](Oc2ccccc2)CN1C(=O)c1ccccc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-21(27)15-19-20(31-18-13-9-6-10-14-18)16-26(22(19)24(29)30-4)23(28)17-11-7-5-8-12-17/h5-14,19-20,22H,15-16H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyUWIGDPZYSZVMHW-VWPQPMDRSA-N
MW439.51 g/mol
LogP3.48
Rot. Bonds6

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

methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate (PubChem CID 58003730) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate
PubChem CID58003730
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namemethyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](CC(=O)OC(C)(C)C)[C@H](Oc2ccccc2)CN1C(=O)c1ccccc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-21(27)15-19-20(31-18-13-9-6-10-14-18)16-26(22(19)24(29)30-4)23(28)17-11-7-5-8-12-17/h5-14,19-20,22H,15-16H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyUWIGDPZYSZVMHW-VWPQPMDRSA-N
XLogP3.48
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 68805312
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate
CID 58003767
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
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
CID 101207429
1-O-tert-butyl 2-O-methyl (2S,4R)-4-benzoyloxypyrrolidine-1,2-dicarboxylate
CID 11772448
(2S,3R,4S)-4-(4-methoxyphenyl)sulfanyl-1-(2-methylbenzoyl)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 67263100
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
tert-butyl (3aR,6S,6aS)-6-phenoxy-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891438

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate (CID 58003730) is methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](CC(=O)OC(C)(C)C)[C@H](Oc2ccccc2)CN1C(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate?
The InChIKey is UWIGDPZYSZVMHW-VWPQPMDRSA-N. The full InChI is InChI=1S/C25H29NO6/c1-25(2,3)32-21(27)15-19-20(31-18-13-9-6-10-14-18)16-26(22(19)24(29)30-4)23(28)17-11-7-5-8-12-17/h5-14,19-20,22H,15-16H2,1-4H3/t19-,20+,22-/m0/s1.
What are the key properties of methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate?
methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 58003730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).