tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C25H45NO6 — CID 22848269

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCC[C@@H](C(=O)OCC)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C25H45NO6/c1-8-13-18(22(28)30-9-2)20(27)21-19(16-17-14-11-10-12-15-17)26(25(6,7)31-21)23(29)32-24(3,4)5/h17-21,27H,8-16H2,1-7H3/t18-,19+,20+,21-/m1/s1
InChIKeyDOANDUAQAACRCL-IVAOSVALSA-N
MW455.64 g/mol
LogP5.04
Rot. Bonds8

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22848269) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22848269
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCC[C@@H](C(=O)OCC)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C25H45NO6/c1-8-13-18(22(28)30-9-2)20(27)21-19(16-17-14-11-10-12-15-17)26(25(6,7)31-21)23(29)32-24(3,4)5/h17-21,27H,8-16H2,1-7H3/t18-,19+,20+,21-/m1/s1
InChIKeyDOANDUAQAACRCL-IVAOSVALSA-N
XLogP5.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22848269) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCC[C@@H](C(=O)OCC)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DOANDUAQAACRCL-IVAOSVALSA-N. The full InChI is InChI=1S/C25H45NO6/c1-8-13-18(22(28)30-9-2)20(27)21-19(16-17-14-11-10-12-15-17)26(25(6,7)31-21)23(29)32-24(3,4)5/h17-21,27H,8-16H2,1-7H3/t18-,19+,20+,21-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 455.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-2-ethoxycarbonyl-1-hydroxypentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).