benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate

C29H46N2O6S — CID 14424796

IUPACbenzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@@H](C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C29H46N2O6S/c1-22(2)27(38(33,34)30-15-17-35-18-16-30)20-26-25(19-23-11-7-5-8-12-23)31(29(3,4)37-26)28(32)36-21-24-13-9-6-10-14-24/h6,9-10,13-14,22-23,25-27H,5,7-8,11-12,15-21H2,1-4H3/t25-,26-,27+/m0/s1
InChIKeyVVWITHXLPLRZNQ-GMQQYTKMSA-N
MW550.76 g/mol
LogP5.18
Rot. Bonds9

About benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate

benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 14424796) has the molecular formula C29H46N2O6S and a molecular weight of 550.76 g/mol. Its IUPAC name is benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
PubChem CID14424796
Molecular FormulaC29H46N2O6S
Molecular Weight550.76 g/mol
Exact Mass550.31
IUPAC Namebenzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@@H](C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C29H46N2O6S/c1-22(2)27(38(33,34)30-15-17-35-18-16-30)20-26-25(19-23-11-7-5-8-12-23)31(29(3,4)37-26)28(32)36-21-24-13-9-6-10-14-24/h6,9-10,13-14,22-23,25-27H,5,7-8,11-12,15-21H2,1-4H3/t25-,26-,27+/m0/s1
InChIKeyVVWITHXLPLRZNQ-GMQQYTKMSA-N
XLogP5.18
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67661202
2-[[(4S)-4-(cyclohexylmethyl)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-5-yl]methylidene]butanoic acid
CID 70045765
benzyl (4S)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 57117890
benzyl (4S,5R)-4-(cyclohexylmethyl)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70361757
tert-butyl (4R,5S)-4-(cyclohexylmethyl)-5-[[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67939588
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)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butyl]-1,3-oxazolidine-3-carboxylate
CID 70085174
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
3-O-tert-butyl 5-O-(5-oxo-5-phenylmethoxypentyl) (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 10369760
benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 142742202
benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
CID 70081898

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate (CID 14424796) is benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate is CC(C)[C@@H](C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1)S(=O)(=O)N1CCOCC1.
What is the InChIKey of benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VVWITHXLPLRZNQ-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H46N2O6S/c1-22(2)27(38(33,34)30-15-17-35-18-16-30)20-26-25(19-23-11-7-5-8-12-23)31(29(3,4)37-26)28(32)36-21-24-13-9-6-10-14-24/h6,9-10,13-14,22-23,25-27H,5,7-8,11-12,15-21H2,1-4H3/t25-,26-,27+/m0/s1.
What are the key properties of benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 550.76 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2R)-3-methyl-2-morpholin-4-ylsulfonylbutyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14424796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).