tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate

C9H15NO3 — CID 154986813

IUPACtert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
SMILESC=C/C=C(/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-5-6-7(11)10-8(12)13-9(2,3)4/h5-6,11H,1H2,2-4H3,(H,10,12)/b7-6+
InChIKeyTYDSZHUOQJIZSH-VOTSOKGWSA-N
MW185.22 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate

tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate (PubChem CID 154986813) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
PubChem CID154986813
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
SMILESC=C/C=C(/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-5-6-7(11)10-8(12)13-9(2,3)4/h5-6,11H,1H2,2-4H3,(H,10,12)/b7-6+
InChIKeyTYDSZHUOQJIZSH-VOTSOKGWSA-N
XLogP2.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]penta-2,4-dienoate
CID 101448567
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
N-[(1E)-1-hydroxybuta-1,3-dienyl]acetamide
CID 89197729
tert-butyl N-(4-methylpenta-1,3-dien-2-yl)carbamate
CID 90352815
tert-butyl N-[(3Z)-3-ethenylhexa-3,5-dienyl]carbamate;ethane
CID 177159912
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-[(1E)-1-(6-oxocyclohexen-1-yl)buta-1,3-dienyl]carbamate
CID 102181956
tert-butyl N-ethanethioylcarbamate
CID 20745944
tert-butyl acetate;(2E)-2-ethenylpenta-2,4-dienoic acid
CID 143820914
2-aminoacetic acid;tert-butyl N-ethenylcarbamate
CID 87790423
tert-butyl N-penta-2,4-dienylcarbamate
CID 54438753

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate (CID 154986813) is tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate is C=C/C=C(/O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate?
The InChIKey is TYDSZHUOQJIZSH-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-6-7(11)10-8(12)13-9(2,3)4/h5-6,11H,1H2,2-4H3,(H,10,12)/b7-6+.
What are the key properties of tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate?
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate has a molecular weight of 185.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate is sourced from PubChem (CID 154986813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).