tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate

C12H22N2O3 — CID 102278228

IUPACtert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(C)C/C=N\O
InChIInChI=1S/C12H22N2O3/c1-6-9-14(10(2)7-8-13-16)11(15)17-12(3,4)5/h6,8,10,16H,1,7,9H2,2-5H3/b13-8-
InChIKeyJRQGNLZQLWAXNF-JYRVWZFOSA-N
MW242.32 g/mol
LogP2.65
Rot. Bonds5

About tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate

tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate (PubChem CID 102278228) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
PubChem CID102278228
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC(C)(C)C)C(C)C/C=N\O
InChIInChI=1S/C12H22N2O3/c1-6-9-14(10(2)7-8-13-16)11(15)17-12(3,4)5/h6,8,10,16H,1,7,9H2,2-5H3/b13-8-
InChIKeyJRQGNLZQLWAXNF-JYRVWZFOSA-N
XLogP2.65
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
2-[(2-methylpropan-2-yl)oxycarbonyl-[(2S)-pent-4-en-2-yl]amino]acetic acid
CID 134594143
tert-butyl N-(2-hydroxyiminoethyl)-N-methylcarbamate
CID 163398675
tert-butyl N-butyl-N-hex-5-en-2-ylcarbamate
CID 10355020
tert-butyl N-pent-4-enoyl-N-prop-2-enylcarbamate
CID 46201500
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]hexa-1,5-dien-3-yl] 2-methylprop-2-enoate
CID 25110944
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]-N-prop-2-enylcarbamate
CID 101453461
tert-butyl N-ethyl-N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 87174502
tert-butyl [(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino] carbonate
CID 11380287
methyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]prop-2-enoate
CID 10728810

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate (CID 102278228) is tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC(C)(C)C)C(C)C/C=N\O.
What is the InChIKey of tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is JRQGNLZQLWAXNF-JYRVWZFOSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-9-14(10(2)7-8-13-16)11(15)17-12(3,4)5/h6,8,10,16H,1,7,9H2,2-5H3/b13-8-.
What are the key properties of tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate?
tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 242.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4Z)-4-hydroxyiminobutan-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 102278228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).