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

C20H35F2NO5 — CID 22847397

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H](O)C(F)(F)CO)OC1(C)C
InChIInChI=1S/C20H35F2NO5/c1-18(2,3)28-17(26)23-14(11-13-9-7-6-8-10-13)15(27-19(23,4)5)16(25)20(21,22)12-24/h13-16,24-25H,6-12H2,1-5H3/t14-,15+,16+/m0/s1
InChIKeyRVRWVFBCFLYXGV-ARFHVFGLSA-N
MW407.50 g/mol
LogP3.69
Rot. Bonds5

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22847397) has the molecular formula C20H35F2NO5 and a molecular weight of 407.50 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22847397
Molecular FormulaC20H35F2NO5
Molecular Weight407.50 g/mol
Exact Mass407.25
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H](O)C(F)(F)CO)OC1(C)C
InChIInChI=1S/C20H35F2NO5/c1-18(2,3)28-17(26)23-14(11-13-9-7-6-8-10-13)15(27-19(23,4)5)16(25)20(21,22)12-24/h13-16,24-25H,6-12H2,1-5H3/t14-,15+,16+/m0/s1
InChIKeyRVRWVFBCFLYXGV-ARFHVFGLSA-N
XLogP3.69
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22847397) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@@H](O)C(F)(F)CO)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RVRWVFBCFLYXGV-ARFHVFGLSA-N. The full InChI is InChI=1S/C20H35F2NO5/c1-18(2,3)28-17(26)23-14(11-13-9-7-6-8-10-13)15(27-19(23,4)5)16(25)20(21,22)12-24/h13-16,24-25H,6-12H2,1-5H3/t14-,15+,16+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22847397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).