ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C13H25NO4 — CID 134372681

IUPACethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)CC(C)(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-13(6,9-10(15)17-8-2)14-11(16)18-12(3,4)5/h7-9H2,1-6H3,(H,14,16)
InChIKeyZDSHNWNJDGESDZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.63
Rot. Bonds5

About ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 134372681) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID134372681
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nameethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCOC(=O)CC(C)(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-7-13(6,9-10(15)17-8-2)14-11(16)18-12(3,4)5/h7-9H2,1-6H3,(H,14,16)
InChIKeyZDSHNWNJDGESDZ-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (2R)-2-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 86661710
ethyl 3-methyl-3-(propylamino)pentanoate
CID 65235785
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[(2R)-1-amino-2-methylpentan-2-yl]carbamate
CID 129411644
tert-butyl N-(1-amino-3-methylhexan-3-yl)carbamate
CID 151269852
ethyl (2R)-2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10857788
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
(5R)-5-ethoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 11056213
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl N-hydroxycarbamate;ethyl 2-hydroxyacetate;N-hydroxyacetamide
CID 157057937
ethyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 54234690

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 134372681) is ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCOC(=O)CC(C)(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is ZDSHNWNJDGESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-7-13(6,9-10(15)17-8-2)14-11(16)18-12(3,4)5/h7-9H2,1-6H3,(H,14,16).
What are the key properties of ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 259.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 134372681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).