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

C22H39NO4 — CID 14654508

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1CO[C@H]([C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)C1
InChIInChI=1S/C22H39NO4/c1-15-12-18(25-14-15)19-17(13-16-10-8-7-9-11-16)23(22(5,6)26-19)20(24)27-21(2,3)4/h15-19H,7-14H2,1-6H3/t15-,17-,18-,19+/m0/s1
InChIKeyVROCBIKZWAYGPD-DSLXNQLJSA-N
MW381.56 g/mol
LogP5.12
Rot. Bonds3

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 14654508) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID14654508
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1CO[C@H]([C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)C1
InChIInChI=1S/C22H39NO4/c1-15-12-18(25-14-15)19-17(13-16-10-8-7-9-11-16)23(22(5,6)26-19)20(24)27-21(2,3)4/h15-19H,7-14H2,1-6H3/t15-,17-,18-,19+/m0/s1
InChIKeyVROCBIKZWAYGPD-DSLXNQLJSA-N
XLogP5.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(2S)-4,4-dimethyl-5-oxooxolan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14654502
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14424783
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)-2,2-dimethyl-5-[(1,1,3,3-tetraoxo-1,3-dithian-2-yl)methyl]-1,3-oxazolidine-3-carboxylate
CID 15107583
2-[2-[(4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]ethyl]-1,1,3,3-tetraoxo-1,3-dithiane-2-carboxylic acid
CID 22852344
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
tert-butyl (4R,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2-methoxycarbonylpent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70399386
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate
CID 70072279
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)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14724388

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate (CID 14654508) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate is C[C@@H]1CO[C@H]([C@@H]2OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]2CC2CCCCC2)C1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VROCBIKZWAYGPD-DSLXNQLJSA-N. The full InChI is InChI=1S/C22H39NO4/c1-15-12-18(25-14-15)19-17(13-16-10-8-7-9-11-16)23(22(5,6)26-19)20(24)27-21(2,3)4/h15-19H,7-14H2,1-6H3/t15-,17-,18-,19+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14654508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).