methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate

C16H31NO4 — CID 88987018

IUPACmethyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
SMILESCCCC(CCC(C)(C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-8-9-12(17-14(19)21-15(2,3)4)10-11-16(5,6)13(18)20-7/h12H,8-11H2,1-7H3,(H,17,19)
InChIKeyQHEIERVFOUTKCU-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.66
Rot. Bonds7

About methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate

methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate (PubChem CID 88987018) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
PubChem CID88987018
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namemethyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate
SMILESCCCC(CCC(C)(C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-8-9-12(17-14(19)21-15(2,3)4)10-11-16(5,6)13(18)20-7/h12H,8-11H2,1-7H3,(H,17,19)
InChIKeyQHEIERVFOUTKCU-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(1-iodopentan-2-yl)carbamate
CID 130004386
3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 17039381
tert-butyl N-[1-(methylamino)heptan-4-yl]carbamate
CID 145027232
tert-butyl N-decan-5-ylcarbamate
CID 174754300
methyl (3S)-2,2-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118204328
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 144940972
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-(5,5,5-trifluoro-1-hydroxypentan-2-yl)carbamate
CID 86710332
tert-butyl N-[(2R)-1-(benzenesulfonyl)pentan-2-yl]carbamate
CID 10592327
dimethyl 2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 20792103
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The IUPAC name of methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate (CID 88987018) is methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate is CCCC(CCC(C)(C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
The InChIKey is QHEIERVFOUTKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-8-9-12(17-14(19)21-15(2,3)4)10-11-16(5,6)13(18)20-7/h12H,8-11H2,1-7H3,(H,17,19).
What are the key properties of methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate?
methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate has a molecular weight of 301.43 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoate is sourced from PubChem (CID 88987018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).