tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate

C29H45NO4 — CID 24851380

IUPACtert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H45NO4/c1-12-13-24-25(16-26(31)30(24)28(32)34-29(9,10)11)33-20(8)27-22(18(4)5)14-21(17(2)3)15-23(27)19(6)7/h12,14-15,17-20,24-25H,1,13,16H2,2-11H3/t20-,24+,25+/m0/s1
InChIKeyUAPILCGUWJTEAB-BUUDZMLXSA-N
MW471.68 g/mol
LogP7.62
Rot. Bonds8

About tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 24851380) has the molecular formula C29H45NO4 and a molecular weight of 471.68 g/mol. Its IUPAC name is tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
PubChem CID24851380
Molecular FormulaC29H45NO4
Molecular Weight471.68 g/mol
Exact Mass471.33
IUPAC Nametert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
SMILESC=CC[C@@H]1[C@H](O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H45NO4/c1-12-13-24-25(16-26(31)30(24)28(32)34-29(9,10)11)33-20(8)27-22(18(4)5)14-21(17(2)3)15-23(27)19(6)7/h12,14-15,17-20,24-25H,1,13,16H2,2-11H3/t20-,24+,25+/m0/s1
InChIKeyUAPILCGUWJTEAB-BUUDZMLXSA-N
XLogP7.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-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

(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
(1R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15458255
(4R,5S)-3-hexanoyl-4-methyl-5-phenyloxazolidin-2-one
CID 10858719
(4R,5S)-3-((S)-2-allylhexanoyl)-4-methyl-5-phenyloxazolidin-2-one
CID 11109849
(4S)-3-[(2R)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 58946055
tert-butyl (2S,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 86635986
tert-butyl (2S,3S,4R)-4-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 86636015
(4S)-3-[(5R)-5-(2,4-difluorophenyl)-5-(iodomethyl)oxolane-3-carbonyl]-4-methyl-1,3-oxazolidin-2-one
CID 138572671
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
(4S)-3-[(2R,3R,4S)-2-(iodomethyl)-2-methyl-4-phenyloxetane-3-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10789362
tert-butyl (2S,3R,4S)-2-benzyl-5-oxo-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11081442

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (CID 24851380) is tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is C=CC[C@@H]1[C@H](O[C@@H](C)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is UAPILCGUWJTEAB-BUUDZMLXSA-N. The full InChI is InChI=1S/C29H45NO4/c1-12-13-24-25(16-26(31)30(24)28(32)34-29(9,10)11)33-20(8)27-22(18(4)5)14-21(17(2)3)15-23(27)19(6)7/h12,14-15,17-20,24-25H,1,13,16H2,2-11H3/t20-,24+,25+/m0/s1.
What are the key properties of tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 471.68 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-5-oxo-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24851380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).