tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate

C18H33NO5 — CID 118652328

IUPACtert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
SMILESCC(C)CC[C@@H]1COCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C18H33NO5/c1-12(2)7-8-14-11-22-10-9-15(16(20)23-13(14)3)19-17(21)24-18(4,5)6/h12-15H,7-11H2,1-6H3,(H,19,21)/t13-,14+,15-/m0/s1
InChIKeyIVEGDGRXDSPMBN-ZNMIVQPWSA-N
MW343.46 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate

tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate (PubChem CID 118652328) has the molecular formula C18H33NO5 and a molecular weight of 343.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
PubChem CID118652328
Molecular FormulaC18H33NO5
Molecular Weight343.46 g/mol
Exact Mass343.24
IUPAC Nametert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
SMILESCC(C)CC[C@@H]1COCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C
InChIInChI=1S/C18H33NO5/c1-12(2)7-8-14-11-22-10-9-15(16(20)23-13(14)3)19-17(21)24-18(4,5)6/h12-15H,7-11H2,1-6H3,(H,19,21)/t13-,14+,15-/m0/s1
InChIKeyIVEGDGRXDSPMBN-ZNMIVQPWSA-N
XLogP3.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,3S,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamate
CID 118652325
tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130199060
tert-butyl N-[(3S,8R,9S)-8-cyclopentyloxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130198601
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
CID 123743553
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
tert-butyl N-[(3S,7R,8R,9S)-7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 118501804
tert-butyl N-[7-[(4-chlorophenyl)methyl]-9-methyl-8-(2-methylpropyl)-2-oxooxonan-3-yl]carbamate
CID 123934696
tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
CID 145114959
[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 86701264
tert-butyl N-[(3S,7R,8R,9S)-9-methyl-8-(2-methylpropyl)-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]oxonan-3-yl]carbamate
CID 118501798
tert-butyl N-[8-benzyl-9-methyl-2-oxo-7-(3-phenylpropyl)oxonan-3-yl]carbamate
CID 123800014

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate (CID 118652328) is tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate is CC(C)CC[C@@H]1COCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1C.
What is the InChIKey of tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate?
The InChIKey is IVEGDGRXDSPMBN-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H33NO5/c1-12(2)7-8-14-11-22-10-9-15(16(20)23-13(14)3)19-17(21)24-18(4,5)6/h12-15H,7-11H2,1-6H3,(H,19,21)/t13-,14+,15-/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate?
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate has a molecular weight of 343.46 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate is sourced from PubChem (CID 118652328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).