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

C22H37NO5 — CID 57079151

IUPACtert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1C[C@H](C2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)OC1=O
InChIInChI=1S/C22H37NO5/c1-14-12-17(26-19(14)24)18-16(13-15-10-8-7-9-11-15)23(22(5,6)27-18)20(25)28-21(2,3)4/h14-18H,7-13H2,1-6H3/t14-,16-,17+,18?/m0/s1
InChIKeyIBDQVPXJBNWJBU-QTXGHNMQSA-N
MW395.54 g/mol
LogP4.65
Rot. Bonds3

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

tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 57079151) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID57079151
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Nametert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1C[C@H](C2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)OC1=O
InChIInChI=1S/C22H37NO5/c1-14-12-17(26-19(14)24)18-16(13-15-10-8-7-9-11-15)23(22(5,6)27-18)20(25)28-21(2,3)4/h14-18H,7-13H2,1-6H3/t14-,16-,17+,18?/m0/s1
InChIKeyIBDQVPXJBNWJBU-QTXGHNMQSA-N
XLogP4.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate (CID 57079151) is tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate is C[C@H]1C[C@H](C2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)OC1=O.
What is the InChIKey of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is IBDQVPXJBNWJBU-QTXGHNMQSA-N. The full InChI is InChI=1S/C22H37NO5/c1-14-12-17(26-19(14)24)18-16(13-15-10-8-7-9-11-15)23(22(5,6)27-18)20(25)28-21(2,3)4/h14-18H,7-13H2,1-6H3/t14-,16-,17+,18?/m0/s1.
What are the key properties of tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57079151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).