[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate

C21H31NO5 — CID 154941116

IUPAC[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate
SMILESCCCCC(NC(=O)OC(C)(C)C)C(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C21H31NO5/c1-7-8-12-16(22-20(25)27-21(4,5)6)17(23)13-26-19(24)18-14(2)10-9-11-15(18)3/h9-11,16H,7-8,12-13H2,1-6H3,(H,22,25)
InChIKeyJKJNRYBJQPRZBV-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.11
Rot. Bonds8

About [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate

[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate (PubChem CID 154941116) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate
PubChem CID154941116
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate
SMILESCCCCC(NC(=O)OC(C)(C)C)C(=O)COC(=O)c1c(C)cccc1C
InChIInChI=1S/C21H31NO5/c1-7-8-12-16(22-20(25)27-21(4,5)6)17(23)13-26-19(24)18-14(2)10-9-11-15(18)3/h9-11,16H,7-8,12-13H2,1-6H3,(H,22,25)
InChIKeyJKJNRYBJQPRZBV-UHFFFAOYSA-N
XLogP4.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(furan-2-ylmethoxy)-2-oxoheptan-3-yl]carbamate
CID 19933146
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
bis(tert-butyl (3S)-5-bromo-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate);[(3S)-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxo-3-(phenylmethoxycarbonylamino)pentyl] 2,6-dimethylbenzoate;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 157185375
tert-butyl N-[1-(2,3-dimethylanilino)hexan-2-yl]carbamate
CID 22464370
tert-butyl N-[10-(furan-2-yl)-6-oxodecan-5-yl]carbamate
CID 19933959
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
CID 70001737
methyl 4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69304720
methyl (2S)-4-(2,3-dimethylphenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58987495
methyl 3-methyl-2-[[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]butanoate
CID 134922537
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
(3S)-3-(2,6-dimethylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 115491993

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate (CID 154941116) is [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate is CCCCC(NC(=O)OC(C)(C)C)C(=O)COC(=O)c1c(C)cccc1C.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate?
The InChIKey is JKJNRYBJQPRZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-7-8-12-16(22-20(25)27-21(4,5)6)17(23)13-26-19(24)18-14(2)10-9-11-15(18)3/h9-11,16H,7-8,12-13H2,1-6H3,(H,22,25).
What are the key properties of [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate?
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate has a molecular weight of 377.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptyl] 2,6-dimethylbenzoate is sourced from PubChem (CID 154941116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).