tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate

C17H25NO2 — CID 102165684

IUPACtert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C17H25NO2/c1-5-12-18(14-15-9-7-6-8-10-15)13-11-16(19)20-17(2,3)4/h5-10H,1,11-14H2,2-4H3
InChIKeyQGUFZRJMUDSPJS-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.41
Rot. Bonds7

About tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate

tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate (PubChem CID 102165684) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
PubChem CID102165684
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C17H25NO2/c1-5-12-18(14-15-9-7-6-8-10-15)13-11-16(19)20-17(2,3)4/h5-10H,1,11-14H2,2-4H3
InChIKeyQGUFZRJMUDSPJS-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
CID 144634917
tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
CID 171748821
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
4-[benzyl(prop-2-enyl)amino]-2-methylidenebutanenitrile
CID 10799280
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
3-[prop-2-enyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82327980
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
N-benzyl-N-prop-2-enyldodecan-1-amine
CID 67899805
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate (CID 102165684) is tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate is C=CCN(CCC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate?
The InChIKey is QGUFZRJMUDSPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-12-18(14-15-9-7-6-8-10-15)13-11-16(19)20-17(2,3)4/h5-10H,1,11-14H2,2-4H3.
What are the key properties of tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate?
tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate has a molecular weight of 275.39 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzyl(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 102165684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).