tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate

C17H32N2O3 — CID 72690153

IUPACtert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate
SMILESCCC=C(C)C(=O)NC(CC)(CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-8-11-13(4)14(20)19-17(9-2,10-3)12-18-15(21)22-16(5,6)7/h11H,8-10,12H2,1-7H3,(H,18,21)(H,19,20)
InChIKeySGVJVFXMWFXNQP-UHFFFAOYSA-N
MW312.45 g/mol
LogP3.54
Rot. Bonds7

About tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate

tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate (PubChem CID 72690153) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate
PubChem CID72690153
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate
SMILESCCC=C(C)C(=O)NC(CC)(CC)CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-8-11-13(4)14(20)19-17(9-2,10-3)12-18-15(21)22-16(5,6)7/h11H,8-10,12H2,1-7H3,(H,18,21)(H,19,20)
InChIKeySGVJVFXMWFXNQP-UHFFFAOYSA-N
XLogP3.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-ethyl-2-methylbutyl)carbamate
CID 90843997
tert-butyl N-[2-(3-ethylpentan-3-ylamino)ethyl]carbamate
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tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl N-[(2R)-2-cyclopropyl-2-(2-methylpent-2-enoylamino)ethyl]carbamate
CID 164636461
tert-butyl N-[2-ethyl-2-[[(2S)-oxolane-2-carbonyl]amino]butyl]carbamate
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tert-butyl N-(2,2-difluoro-3-oxobutyl)carbamate
CID 129292881
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852
tert-butyl N-[3-[(2,2-dimethylpropylamino)methyl]pentan-3-yl]carbamate
CID 103714780
S-[2-(acetylsulfanylmethyl)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 59641433
tert-butyl N-[2-(2-cyclohexylethylamino)-2-ethylbutyl]carbamate
CID 107251984
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[(Z)-2-(dimethylamino)pent-2-enyl]carbamate
CID 139576224

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate (CID 72690153) is tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate is CCC=C(C)C(=O)NC(CC)(CC)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate?
The InChIKey is SGVJVFXMWFXNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-8-11-13(4)14(20)19-17(9-2,10-3)12-18-15(21)22-16(5,6)7/h11H,8-10,12H2,1-7H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate?
tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate has a molecular weight of 312.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-ethyl-2-(2-methylpent-2-enoylamino)butyl]carbamate is sourced from PubChem (CID 72690153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).