tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate

C26H38N2O3 — CID 102091498

IUPACtert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(C3=CCCCC3)cc2)N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C26H38N2O3/c1-25(2,3)23-27(7)22(29)21(28(23)24(30)31-26(4,5)6)17-18-13-15-20(16-14-18)19-11-9-8-10-12-19/h11,13-16,21,23H,8-10,12,17H2,1-7H3/t21-,23-/m0/s1
InChIKeyOZMHTQBXGRQPCD-GMAHTHKFSA-N
MW426.60 g/mol
LogP5.64
Rot. Bonds3

About tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate

tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate (PubChem CID 102091498) has the molecular formula C26H38N2O3 and a molecular weight of 426.60 g/mol. Its IUPAC name is tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
PubChem CID102091498
Molecular FormulaC26H38N2O3
Molecular Weight426.60 g/mol
Exact Mass426.29
IUPAC Nametert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
SMILESCN1C(=O)[C@H](Cc2ccc(C3=CCCCC3)cc2)N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C26H38N2O3/c1-25(2,3)23-27(7)22(29)21(28(23)24(30)31-26(4,5)6)17-18-13-15-20(16-14-18)19-11-9-8-10-12-19/h11,13-16,21,23H,8-10,12,17H2,1-7H3/t21-,23-/m0/s1
InChIKeyOZMHTQBXGRQPCD-GMAHTHKFSA-N
XLogP5.64
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-tert-butyl-5-[[2-fluoro-5-(hydroxymethyl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 68511759
tert-butyl (2S,5R)-2-tert-butyl-5-[(2-(18F)fluoro-5-formylphenyl)methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate
CID 51033172
(2S,5S)-5-benzyl-2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carbonyl chloride
CID 138977927
(2S,5R)-1-benzoyl-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
CID 91703996
tert-butyl 2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-1-carboxylate;ethane
CID 145264211
tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate
CID 164590149
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl (4S)-4-(cyclopenten-1-ylmethyl)-2-methoxy-3-oxodiazetidine-1-carboxylate
CID 130394628
tert-butyl N-[5-(cyclohexen-1-yl)-2-nitrophenyl]carbamate
CID 71300079
4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 86668776
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate (CID 102091498) is tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate is CN1C(=O)[C@H](Cc2ccc(C3=CCCCC3)cc2)N(C(=O)OC(C)(C)C)[C@H]1C(C)(C)C.
What is the InChIKey of tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
The InChIKey is OZMHTQBXGRQPCD-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H38N2O3/c1-25(2,3)23-27(7)22(29)21(28(23)24(30)31-26(4,5)6)17-18-13-15-20(16-14-18)19-11-9-8-10-12-19/h11,13-16,21,23H,8-10,12,17H2,1-7H3/t21-,23-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate?
tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate has a molecular weight of 426.60 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-2-tert-butyl-5-[[4-(cyclohexen-1-yl)phenyl]methyl]-3-methyl-4-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 102091498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).