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

C22H40F2N2O4 — CID 18659244

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCN(C)CC(F)(F)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H40F2N2O4/c1-20(2,3)30-19(28)26-16(13-15-11-9-8-10-12-15)17(29-21(26,4)5)18(27)22(23,24)14-25(6)7/h15-18,27H,8-14H2,1-7H3/t16-,17+,18+/m0/s1
InChIKeyKVFSEISYKIRCPY-RCCFBDPRSA-N
MW434.57 g/mol
LogP4.26
Rot. Bonds6

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 18659244) has the molecular formula C22H40F2N2O4 and a molecular weight of 434.57 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID18659244
Molecular FormulaC22H40F2N2O4
Molecular Weight434.57 g/mol
Exact Mass434.30
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCN(C)CC(F)(F)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H40F2N2O4/c1-20(2,3)30-19(28)26-16(13-15-11-9-8-10-12-15)17(29-21(26,4)5)18(27)22(23,24)14-25(6)7/h15-18,27H,8-14H2,1-7H3/t16-,17+,18+/m0/s1
InChIKeyKVFSEISYKIRCPY-RCCFBDPRSA-N
XLogP4.26
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
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)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 18659244) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CN(C)CC(F)(F)[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-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KVFSEISYKIRCPY-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H40F2N2O4/c1-20(2,3)30-19(28)26-16(13-15-11-9-8-10-12-15)17(29-21(26,4)5)18(27)22(23,24)14-25(6)7/h15-18,27H,8-14H2,1-7H3/t16-,17+,18+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 434.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 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)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 18659244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).