methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate

C21H33NO4 — CID 59035591

IUPACmethyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-20(2,3)26-19(24)22(16-17-12-8-7-9-13-17)15-11-10-14-21(4,5)18(23)25-6/h7-9,12-13H,10-11,14-16H2,1-6H3
InChIKeyAUOSJTDFMJBQJT-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.79
Rot. Bonds8

About methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate

methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate (PubChem CID 59035591) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
PubChem CID59035591
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namemethyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate
SMILESCOC(=O)C(C)(C)CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-20(2,3)26-19(24)22(16-17-12-8-7-9-13-17)15-11-10-14-21(4,5)18(23)25-6/h7-9,12-13H,10-11,14-16H2,1-6H3
InChIKeyAUOSJTDFMJBQJT-UHFFFAOYSA-N
XLogP4.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-[6-(5-hydroxypentylamino)hexyl]carbamate
CID 22006341
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-(3-hydroxypropyl)-N-[(4-phenoxyphenyl)methyl]carbamate
CID 167461963

Frequently Asked Questions

What is the IUPAC name of methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate?
The IUPAC name of methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate (CID 59035591) is methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate?
The canonical SMILES for methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate is COC(=O)C(C)(C)CCCCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate?
The InChIKey is AUOSJTDFMJBQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-20(2,3)26-19(24)22(16-17-12-8-7-9-13-17)15-11-10-14-21(4,5)18(23)25-6/h7-9,12-13H,10-11,14-16H2,1-6H3.
What are the key properties of methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate?
methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate has a molecular weight of 363.50 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylhexanoate is sourced from PubChem (CID 59035591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).