[3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate

C10H18N2O3 — CID 146026349

IUPAC[3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate
SMILESC=CC(=O)NC(COC(N)=O)C(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-5-8(13)12-7(10(2,3)4)6-15-9(11)14/h5,7H,1,6H2,2-4H3,(H2,11,14)(H,12,13)
InChIKeyHTOZAXMKLZRKJH-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.80
Rot. Bonds4

About [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate

[3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate (PubChem CID 146026349) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate.

Molecular Properties

Compound Name[3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate
PubChem CID146026349
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name[3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate
SMILESC=CC(=O)NC(COC(N)=O)C(C)(C)C
InChIInChI=1S/C10H18N2O3/c1-5-8(13)12-7(10(2,3)4)6-15-9(11)14/h5,7H,1,6H2,2-4H3,(H2,11,14)(H,12,13)
InChIKeyHTOZAXMKLZRKJH-UHFFFAOYSA-N
XLogP0.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate 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

methyl (2S)-3,3-dimethyl-2-(prop-2-enoylamino)butanoate
CID 55265406
2-[2-(Prop-2-enoylamino)ethoxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 88917272
2-(prop-2-enoylamino)ethyl N-tert-butylcarbamate
CID 143586644
formaldehyde;2-(prop-2-enoylamino)ethyl N-propan-2-ylcarbamate
CID 143586645
2-(prop-2-enoylamino)pentyl N-tert-butylcarbamate
CID 153638899
2-(prop-2-enoylamino)ethyl N-butylcarbamate
CID 166979104
ethyl carbamate;N-propan-2-ylprop-2-enamide
CID 174626008
[2-[3-(2,5-Dioxopyrrol-1-yl)propanoylamino]-3,3-dimethylbutyl] carbamate
CID 175533956
2-[methyl(prop-2-enoyl)amino]ethyl N-propan-2-ylcarbamate
CID 178504620
N-(1-methoxy-3-methylbutan-2-yl)prop-2-enamide
CID 65047544
N-(1-ethoxy-3-methylbutan-2-yl)prop-2-enamide
CID 105807027
2-(prop-2-enoylamino)ethyl N-propan-2-ylcarbamate
CID 143586646

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate?
The IUPAC name of [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate (CID 146026349) is [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate.
What is the SMILES notation for [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate?
The canonical SMILES for [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate is C=CC(=O)NC(COC(N)=O)C(C)(C)C.
What is the InChIKey of [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate?
The InChIKey is HTOZAXMKLZRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-5-8(13)12-7(10(2,3)4)6-15-9(11)14/h5,7H,1,6H2,2-4H3,(H2,11,14)(H,12,13).
What are the key properties of [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate?
[3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate has a molecular weight of 214.26 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethyl-2-(prop-2-enoylamino)butyl] carbamate is sourced from PubChem (CID 146026349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).