N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide

C9H17NO2 — CID 90419699

IUPACN-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide
SMILESC=CC(CO)N(C=O)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-8(6-11)10(7-12)9(2,3)4/h5,7-8,11H,1,6H2,2-4H3
InChIKeyYJKYKRXPMBUNAJ-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.79
Rot. Bonds4

About N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide

N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide (PubChem CID 90419699) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide.

Molecular Properties

Compound NameN-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide
PubChem CID90419699
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide
SMILESC=CC(CO)N(C=O)C(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-8(6-11)10(7-12)9(2,3)4/h5,7-8,11H,1,6H2,2-4H3
InChIKeyYJKYKRXPMBUNAJ-UHFFFAOYSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide?
The IUPAC name of N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide (CID 90419699) is N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide.
What is the SMILES notation for N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide?
The canonical SMILES for N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide is C=CC(CO)N(C=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide?
The InChIKey is YJKYKRXPMBUNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-8(6-11)10(7-12)9(2,3)4/h5,7-8,11H,1,6H2,2-4H3.
What are the key properties of N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide?
N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide has a molecular weight of 171.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-(1-hydroxybut-3-en-2-yl)formamide is sourced from PubChem (CID 90419699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).