tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate

C13H22N2O3 — CID 123137244

IUPACtert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate
SMILESC=NC(=O)/C(=C/C)C(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-9(11(16)14-6)10(8-2)15-12(17)18-13(3,4)5/h7,10H,6,8H2,1-5H3,(H,15,17)/b9-7+
InChIKeyOWVUHMUCSVBWDS-VQHVLOKHSA-N
MW254.33 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate

tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate (PubChem CID 123137244) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate
PubChem CID123137244
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate
SMILESC=NC(=O)/C(=C/C)C(CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O3/c1-7-9(11(16)14-6)10(8-2)15-12(17)18-13(3,4)5/h7,10H,6,8H2,1-5H3,(H,15,17)/b9-7+
InChIKeyOWVUHMUCSVBWDS-VQHVLOKHSA-N
XLogP2.46
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2755934
chloro (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
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tert-butyl N-(2-methoxypent-1-en-3-yl)carbamate
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CID 162513184
CID 162513184
3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
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propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
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tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
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tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
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tert-butyl N-[(1E,2S,3S)-1-hydroxyimino-3-methylpentan-2-yl]carbamate
CID 10944268
tert-butyl N-[(3S)-4-hydroxy-4-prop-2-enylhept-6-en-3-yl]carbamate
CID 155776271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate (CID 123137244) is tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate is C=NC(=O)/C(=C/C)C(CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate?
The InChIKey is OWVUHMUCSVBWDS-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7-9(11(16)14-6)10(8-2)15-12(17)18-13(3,4)5/h7,10H,6,8H2,1-5H3,(H,15,17)/b9-7+.
What are the key properties of tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate?
tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-(methylidenecarbamoyl)hex-4-en-3-yl]carbamate is sourced from PubChem (CID 123137244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).