tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H41NO6 — CID 70399386

IUPACtert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC(C(=O)OC)C(O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CC1CCCCC1
InChIInChI=1S/C24H41NO6/c1-8-12-17(21(27)29-7)19(26)20-18(15-16-13-10-9-11-14-16)25(24(5,6)30-20)22(28)31-23(2,3)4/h8,16-20,26H,1,9-15H2,2-7H3/t17?,18-,19?,20-/m1/s1
InChIKeyPAIJAEONUUIVSG-CQJJOKNBSA-N
MW439.59 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70399386) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70399386
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Nametert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CCC(C(=O)OC)C(O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CC1CCCCC1
InChIInChI=1S/C24H41NO6/c1-8-12-17(21(27)29-7)19(26)20-18(15-16-13-10-9-11-14-16)25(24(5,6)30-20)22(28)31-23(2,3)4/h8,16-20,26H,1,9-15H2,2-7H3/t17?,18-,19?,20-/m1/s1
InChIKeyPAIJAEONUUIVSG-CQJJOKNBSA-N
XLogP4.42
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2S)-2-hydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139646157
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
3-O-tert-butyl 5-O-(2,2-dimethyloct-7-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10435264
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848285
(4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 67798510
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 14654508
3-[[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-methylpentanoic acid
CID 57180894
3-O-tert-butyl 5-O-(2-methylnon-8-en-4-yl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10480273
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
tert-butyl (4S,5R)-5-[(1S)-2-[benzhydryl(cyclohexylmethyl)sulfamoyl]-1-hydroxyethyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11115106
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[1-[[(5S)-3-ethyl-2-oxo-1,3-oxazolidin-5-yl]amino]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57172457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70399386) is tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CCC(C(=O)OC)C(O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PAIJAEONUUIVSG-CQJJOKNBSA-N. The full InChI is InChI=1S/C24H41NO6/c1-8-12-17(21(27)29-7)19(26)20-18(15-16-13-10-9-11-14-16)25(24(5,6)30-20)22(28)31-23(2,3)4/h8,16-20,26H,1,9-15H2,2-7H3/t17?,18-,19?,20-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 439.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70399386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).