tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C17H29NO6 — CID 24865314

IUPACtert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COC(=O)[C@@H]1C
InChIInChI=1S/C17H29NO6/c1-10-11(2)13(19)22-9-12(10)18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h10-12H,9H2,1-8H3/t10-,11+,12+/m0/s1
InChIKeyOGRHPFQOSCRCCK-QJPTWQEYSA-N
MW343.42 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 24865314) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID24865314
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Nametert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESC[C@@H]1[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COC(=O)[C@@H]1C
InChIInChI=1S/C17H29NO6/c1-10-11(2)13(19)22-9-12(10)18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h10-12H,9H2,1-8H3/t10-,11+,12+/m0/s1
InChIKeyOGRHPFQOSCRCCK-QJPTWQEYSA-N
XLogP3.36
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl (3S,4S)-4-amino-5-oxooxolane-3-carboxylate
CID 67056502
3,4-dimethyloxolan-2-one
CID 15090448
tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141045721
tert-butyl N-[(1R,2R)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 96845339
tert-butyl N-methoxycarbonyl-N-(4-methyl-2-oxocyclopentyl)carbamate
CID 90328403
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758
(3S,4S)-4-methyl-5-oxooxolane-3-carboxylic acid
CID 6951612
tert-butyl N-(4-methylidenecyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118990065
tert-butyl (3S,5R)-5-ethenyl-2-oxooxolane-3-carboxylate
CID 135075547
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 24865314) is tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is C[C@@H]1[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)COC(=O)[C@@H]1C.
What is the InChIKey of tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is OGRHPFQOSCRCCK-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-10-11(2)13(19)22-9-12(10)18(14(20)23-16(3,4)5)15(21)24-17(6,7)8/h10-12H,9H2,1-8H3/t10-,11+,12+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 343.42 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,5R)-4,5-dimethyl-6-oxooxan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 24865314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).