tert-butyl N-(3-hydroxybut-3-enyl)carbamate

C9H17NO3 — CID 45091853

IUPACtert-butyl N-(3-hydroxybut-3-enyl)carbamate
SMILESC=C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(11)5-6-10-8(12)13-9(2,3)4/h11H,1,5-6H2,2-4H3,(H,10,12)
InChIKeyUGLFPGJIPIMDCU-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl N-(3-hydroxybut-3-enyl)carbamate

tert-butyl N-(3-hydroxybut-3-enyl)carbamate (PubChem CID 45091853) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl N-(3-hydroxybut-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-hydroxybut-3-enyl)carbamate
PubChem CID45091853
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl N-(3-hydroxybut-3-enyl)carbamate
SMILESC=C(O)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO3/c1-7(11)5-6-10-8(12)13-9(2,3)4/h11H,1,5-6H2,2-4H3,(H,10,12)
InChIKeyUGLFPGJIPIMDCU-UHFFFAOYSA-N
XLogP1.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
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tert-butyl N-[2-(2-hydroxyprop-2-enoxy)ethyl]carbamate
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4,4-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-hydroxybut-3-enyl)carbamate?
The IUPAC name of tert-butyl N-(3-hydroxybut-3-enyl)carbamate (CID 45091853) is tert-butyl N-(3-hydroxybut-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-hydroxybut-3-enyl)carbamate?
The canonical SMILES for tert-butyl N-(3-hydroxybut-3-enyl)carbamate is C=C(O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-hydroxybut-3-enyl)carbamate?
The InChIKey is UGLFPGJIPIMDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(11)5-6-10-8(12)13-9(2,3)4/h11H,1,5-6H2,2-4H3,(H,10,12).
What are the key properties of tert-butyl N-(3-hydroxybut-3-enyl)carbamate?
tert-butyl N-(3-hydroxybut-3-enyl)carbamate has a molecular weight of 187.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-hydroxybut-3-enyl)carbamate is sourced from PubChem (CID 45091853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).