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

C30H49NO4 — CID 24851381

IUPACtert-butyl (2R,3R)-5-methoxy-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(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H49NO4/c1-13-14-25-26(17-27(33-12)31(25)29(32)35-30(9,10)11)34-21(8)28-23(19(4)5)15-22(18(2)3)16-24(28)20(6)7/h13,15-16,18-21,25-27H,1,14,17H2,2-12H3/t21-,25+,26+,27?/m0/s1
InChIKeyDRSVJFJCDQLCIU-WDFKNICASA-N
MW487.73 g/mol
LogP8.06
Rot. Bonds9

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

tert-butyl (2R,3R)-5-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 24851381) has the molecular formula C30H49NO4 and a molecular weight of 487.73 g/mol. Its IUPAC name is tert-butyl (2R,3R)-5-methoxy-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-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate
PubChem CID24851381
Molecular FormulaC30H49NO4
Molecular Weight487.73 g/mol
Exact Mass487.37
IUPAC Nametert-butyl (2R,3R)-5-methoxy-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(OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C30H49NO4/c1-13-14-25-26(17-27(33-12)31(25)29(32)35-30(9,10)11)34-21(8)28-23(19(4)5)15-22(18(2)3)16-24(28)20(6)7/h13,15-16,18-21,25-27H,1,14,17H2,2-12H3/t21-,25+,26+,27?/m0/s1
InChIKeyDRSVJFJCDQLCIU-WDFKNICASA-N
XLogP8.06
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dimethyl-3-phenylpyrrolidin-3-yl diethylcarbamate
CID 58447
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
Tert-butyl 5-(4-ethynylphenyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23570623
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[methoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25191006
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-ethoxypropyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25230500
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[cyclopentyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25230575
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethoxy(oxan-4-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25230576
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25230647
tert-butyl 3-(2,3-dihydro-1H-inden-5-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 54278869
Tert-butyl 4-(2-pyrrolidin-1-ylethoxy)-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 57916247

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-5-methoxy-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-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate (CID 24851381) is tert-butyl (2R,3R)-5-methoxy-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-methoxy-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-methoxy-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(OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-5-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is DRSVJFJCDQLCIU-WDFKNICASA-N. The full InChI is InChI=1S/C30H49NO4/c1-13-14-25-26(17-27(33-12)31(25)29(32)35-30(9,10)11)34-21(8)28-23(19(4)5)15-22(18(2)3)16-24(28)20(6)7/h13,15-16,18-21,25-27H,1,14,17H2,2-12H3/t21-,25+,26+,27?/m0/s1.
What are the key properties of tert-butyl (2R,3R)-5-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-5-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 487.73 g/mol, XLogP of 8.06, 9 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-methoxy-2-prop-2-enyl-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24851381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).