tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate

C30H41NO6 — CID 11730934

IUPACtert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)OC[C@H](Cc1ccccc1)OCc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41NO6/c1-22(27(34-5)26-17-12-18-31(26)29(33)37-30(2,3)4)28(32)36-21-25(19-23-13-8-6-9-14-23)35-20-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3/t22-,25+,26+,27-/m1/s1
InChIKeyOABWQZGKJZLHML-LHIMOPHOSA-N
MW511.66 g/mol
LogP5.41
Rot. Bonds11

About tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate (PubChem CID 11730934) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate
PubChem CID11730934
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)OC[C@H](Cc1ccccc1)OCc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H41NO6/c1-22(27(34-5)26-17-12-18-31(26)29(33)37-30(2,3)4)28(32)36-21-25(19-23-13-8-6-9-14-23)35-20-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3/t22-,25+,26+,27-/m1/s1
InChIKeyOABWQZGKJZLHML-LHIMOPHOSA-N
XLogP5.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
(4S)-4-benzyl-3-[(2S)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]decanoyl]-1,3-oxazolidin-2-one
CID 46229557
1-Phenylethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884791
(1-Methylpyrrolidin-2-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrobromide
CID 44522998
(1-Methylpyrrolidin-2-yl)methyl butoxy(diphenyl)acetate--hydrogen chloride (1/1)
CID 44523072
(1-Propan-2-ylpyrrolidin-2-yl)methyl 2-ethoxy-2,2-diphenylacetate;hydrobromide
CID 44523100
Monomethyl auristatin E intermediate-9
CID 10249994
methyl (3R,4S)-3-(methoxymethoxy)-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44285975
methyl (3R,4S)-3-hydroxy-4-[methyl(phenylmethoxycarbonyl)amino]-5-phenylpentanoate
CID 44286259
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl 2-phenylacetate
CID 44413306

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate (CID 11730934) is tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)OC[C@H](Cc1ccccc1)OCc1ccccc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate?
The InChIKey is OABWQZGKJZLHML-LHIMOPHOSA-N. The full InChI is InChI=1S/C30H41NO6/c1-22(27(34-5)26-17-12-18-31(26)29(33)37-30(2,3)4)28(32)36-21-25(19-23-13-8-6-9-14-23)35-20-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3/t22-,25+,26+,27-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate has a molecular weight of 511.66 g/mol, XLogP of 5.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(2S)-3-phenyl-2-phenylmethoxypropoxy]propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11730934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).