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

C24H41NO6 — CID 57089734

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCO[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C24H41NO6/c1-23(2,3)31-22(27)25-18(15-16-11-8-7-9-12-16)20(30-24(25,4)5)19-17(21(26)28-6)13-10-14-29-19/h16-20H,7-15H2,1-6H3/t17-,18+,19-,20-/m1/s1
InChIKeyFWRBERQPZMGJIL-IYWMVGAKSA-N
MW439.59 g/mol
LogP4.67
Rot. Bonds4

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57089734) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID57089734
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCO[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C24H41NO6/c1-23(2,3)31-22(27)25-18(15-16-11-8-7-9-12-16)20(30-24(25,4)5)19-17(21(26)28-6)13-10-14-29-19/h16-20H,7-15H2,1-6H3/t17-,18+,19-,20-/m1/s1
InChIKeyFWRBERQPZMGJIL-IYWMVGAKSA-N
XLogP4.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 57089734) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H]1CCCO[C@H]1[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-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FWRBERQPZMGJIL-IYWMVGAKSA-N. The full InChI is InChI=1S/C24H41NO6/c1-23(2,3)31-22(27)25-18(15-16-11-8-7-9-12-16)20(30-24(25,4)5)19-17(21(26)28-6)13-10-14-29-19/h16-20H,7-15H2,1-6H3/t17-,18+,19-,20-/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 439.59 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2R,3R)-3-methoxycarbonyloxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57089734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).