tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H32INO3 — CID 14424783

IUPACtert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CI)OC1(C)C
InChIInChI=1S/C18H32INO3/c1-17(2,3)23-16(21)20-14(11-13-9-7-6-8-10-13)15(12-19)22-18(20,4)5/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyODDSOGOOIXDWOZ-LSDHHAIUSA-N
MW437.36 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14424783) has the molecular formula C18H32INO3 and a molecular weight of 437.36 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14424783
Molecular FormulaC18H32INO3
Molecular Weight437.36 g/mol
Exact Mass437.14
IUPAC Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CI)OC1(C)C
InChIInChI=1S/C18H32INO3/c1-17(2,3)23-16(21)20-14(11-13-9-7-6-8-10-13)15(12-19)22-18(20,4)5/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1
InChIKeyODDSOGOOIXDWOZ-LSDHHAIUSA-N
XLogP5.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

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
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14552357
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 (4S,5S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2-oxo-1-pyridinyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 10319056
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
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(2S,4S)-4-methyloxolan-2-yl]-1,3-oxazolidine-3-carboxylate
CID 14654508
tert-butyl 4-(cyclohexylmethyl)-2,2-dimethyl-5-(4-oxo-4-pyridin-4-ylbutyl)-1,3-oxazolidine-3-carboxylate
CID 70072279
tert-butyl (4S)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(3-pyridin-2-ylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14724388
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-(iodomethyl)-5-(methoxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140879292
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14424783) is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@@H](CI)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ODDSOGOOIXDWOZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H32INO3/c1-17(2,3)23-16(21)20-14(11-13-9-7-6-8-10-13)15(12-19)22-18(20,4)5/h13-15H,6-12H2,1-5H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 437.36 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(iodomethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14424783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).