tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H43NO6 — CID 22848287

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(C)(C)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C24H43NO6/c1-9-29-20(27)23(5,6)19(26)18-17(15-16-13-11-10-12-14-16)25(24(7,8)30-18)21(28)31-22(2,3)4/h16-19,26H,9-15H2,1-8H3/t17-,18+,19+/m0/s1
InChIKeyLXTBHSPDACIMLB-IPMKNSEASA-N
MW441.61 g/mol
LogP4.65
Rot. Bonds6

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22848287) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22848287
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(C)(C)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C24H43NO6/c1-9-29-20(27)23(5,6)19(26)18-17(15-16-13-11-10-12-14-16)25(24(7,8)30-18)21(28)31-22(2,3)4/h16-19,26H,9-15H2,1-8H3/t17-,18+,19+/m0/s1
InChIKeyLXTBHSPDACIMLB-IPMKNSEASA-N
XLogP4.65
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-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-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22848287) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C(C)(C)[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)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LXTBHSPDACIMLB-IPMKNSEASA-N. The full InChI is InChI=1S/C24H43NO6/c1-9-29-20(27)23(5,6)19(26)18-17(15-16-13-11-10-12-14-16)25(24(7,8)30-18)21(28)31-22(2,3)4/h16-19,26H,9-15H2,1-8H3/t17-,18+,19+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 441.61 g/mol, XLogP of 4.65, 6 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)-3-ethoxy-1-hydroxy-2,2-dimethyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).