methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate

C13H25NO4 — CID 89026168

IUPACmethyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
SMILESCCN(CCC(C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-14(12(16)18-13(3,4)5)9-8-10(2)11(15)17-6/h10H,7-9H2,1-6H3
InChIKeyHPPGMNUZTHAKTR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.44
Rot. Bonds5

About methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate

methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate (PubChem CID 89026168) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
PubChem CID89026168
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Namemethyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
SMILESCCN(CCC(C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-14(12(16)18-13(3,4)5)9-8-10(2)11(15)17-6/h10H,7-9H2,1-6H3
InChIKeyHPPGMNUZTHAKTR-UHFFFAOYSA-N
XLogP2.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-ethyl-N-(3-methyl-4-oxopentyl)carbamate
CID 142256576
tert-butyl N-ethyl-N-[(3R)-3-hydroxypentyl]carbamate
CID 89169679
tert-butyl N-ethyl-N-(3-methylbutyl)carbamate;prop-1-ene
CID 143879621
tert-butyl N-ethyl-N-(3-methylpent-4-ynyl)carbamate
CID 142946494
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157
tert-butyl N-[2-(diethylamino)ethyl]-N-ethylcarbamate
CID 176669886
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
tert-butyl N-ethyl-N-[2-(2-methylpentylamino)ethyl]carbamate
CID 107245361
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N-ethyl-N-[2-[(3-methoxy-2-methylpropyl)amino]ethyl]carbamate
CID 102671978
tert-butyl N-ethyl-N-(2-methylbutyl)carbamate
CID 79470192
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374

Frequently Asked Questions

What is the IUPAC name of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?
The IUPAC name of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate (CID 89026168) is methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate.
What is the SMILES notation for methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?
The canonical SMILES for methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate is CCN(CCC(C)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?
The InChIKey is HPPGMNUZTHAKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-14(12(16)18-13(3,4)5)9-8-10(2)11(15)17-6/h10H,7-9H2,1-6H3.
What are the key properties of methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate?
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate has a molecular weight of 259.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate is sourced from PubChem (CID 89026168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).