buta-2,3-dienyl(tert-butyl)carbamic acid

C9H15NO2 — CID 176888686

IUPACbuta-2,3-dienyl(tert-butyl)carbamic acid
SMILESC=C=CCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10(8(11)12)9(2,3)4/h6H,1,7H2,2-4H3,(H,11,12)
InChIKeyQWPMLRLBEIGQII-UHFFFAOYSA-N
MW169.22 g/mol
LogP2.11
Rot. Bonds2

About buta-2,3-dienyl(tert-butyl)carbamic acid

buta-2,3-dienyl(tert-butyl)carbamic acid (PubChem CID 176888686) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is buta-2,3-dienyl(tert-butyl)carbamic acid.

Molecular Properties

Compound Namebuta-2,3-dienyl(tert-butyl)carbamic acid
PubChem CID176888686
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namebuta-2,3-dienyl(tert-butyl)carbamic acid
SMILESC=C=CCN(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10(8(11)12)9(2,3)4/h6H,1,7H2,2-4H3,(H,11,12)
InChIKeyQWPMLRLBEIGQII-UHFFFAOYSA-N
XLogP2.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze buta-2,3-dienyl(tert-butyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[3-[tert-butyl(carboxy)amino]-2-hydroxypropyl]carbamic acid
CID 138610691
tert-butyl-[(2S)-2-fluoro-3-hydroxypropyl]carbamic acid
CID 23567967
tert-butyl-[(2-ethenylphenyl)methyl]carbamic acid
CID 67182914
[(2R)-2-aminopropyl]-tert-butylcarbamic acid
CID 97170149
tert-butyl-[(3S)-3-hydroxybutyl]carbamic acid
CID 87319200
2-aminooxyethyl(tert-butyl)carbamic acid
CID 86619024
tert-butyl-[2-(methylamino)ethyl]carbamic acid;hydrochloride
CID 71651161
tert-butyl-[2-(prop-2-ynylamino)ethyl]carbamic acid
CID 89421702
tert-butyl-[(5-cyanopyrimidin-2-yl)methyl]carbamic acid
CID 68681996
[(3S)-3-aminobutyl]-tert-butylcarbamic acid
CID 97170377
(3-amino-2-hydroxypropyl)-tert-butylcarbamic acid
CID 86619449
tert-butyl-[3-(methylamino)propyl]carbamic acid
CID 118379406

Frequently Asked Questions

What is the IUPAC name of buta-2,3-dienyl(tert-butyl)carbamic acid?
The IUPAC name of buta-2,3-dienyl(tert-butyl)carbamic acid (CID 176888686) is buta-2,3-dienyl(tert-butyl)carbamic acid.
What is the SMILES notation for buta-2,3-dienyl(tert-butyl)carbamic acid?
The canonical SMILES for buta-2,3-dienyl(tert-butyl)carbamic acid is C=C=CCN(C(=O)O)C(C)(C)C.
What is the InChIKey of buta-2,3-dienyl(tert-butyl)carbamic acid?
The InChIKey is QWPMLRLBEIGQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-7-10(8(11)12)9(2,3)4/h6H,1,7H2,2-4H3,(H,11,12).
What are the key properties of buta-2,3-dienyl(tert-butyl)carbamic acid?
buta-2,3-dienyl(tert-butyl)carbamic acid has a molecular weight of 169.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-2,3-dienyl(tert-butyl)carbamic acid is sourced from PubChem (CID 176888686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).