tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate

C17H25NO2 — CID 86040938

IUPACtert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate
SMILESCN(C)C(CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-17(2,3)20-16(19)15(18(4)5)13-9-12-14-10-7-6-8-11-14/h6-12,15H,13H2,1-5H3
InChIKeyQCRGUGGZTCABLO-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate

tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate (PubChem CID 86040938) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate
PubChem CID86040938
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate
SMILESCN(C)C(CC=Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-17(2,3)20-16(19)15(18(4)5)13-9-12-14-10-7-6-8-11-14/h6-12,15H,13H2,1-5H3
InChIKeyQCRGUGGZTCABLO-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-Ethoxy-2-oxoethyl)(3-phenylprop-2-YN-1-YL)dipropylazanium
CID 12005163
(2-Methoxy-2-oxoethyl)(3-phenylprop-2-YN-1-YL)dipropylazanium
CID 12005164
(2-methoxy-2-oxoethyl)-dimethyl-[(Z)-3-phenylprop-2-enyl]azanium
CID 5766886
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(4-fluorophenyl)pent-4-ynoate
CID 146165392
ethyl (2S,6S)-6-methyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 15697769
ethyl (2S,3R,6S)-3,6-dimethyl-1-[(1R)-1-phenylethyl]-3,6-dihydro-2H-pyridine-2-carboxylate
CID 134926309
Benzyl-dimethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
CID 12130471
Ethyl 1-benzyl-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 14470232
Tert-butyl 1-benzyl-2-methylazetidine-2-carboxylate
CID 53343934
1-Benzyl-3-methylazetidine-2-carboxylic acid tert-butyl ester
CID 58293379
methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate
CID 101445638
tert-butyl (3S)-1-benzyl-3-methylazetidine-2-carboxylate
CID 101791200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate (CID 86040938) is tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate is CN(C)C(CC=Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate?
The InChIKey is QCRGUGGZTCABLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)20-16(19)15(18(4)5)13-9-12-14-10-7-6-8-11-14/h6-12,15H,13H2,1-5H3.
What are the key properties of tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate?
tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate has a molecular weight of 275.39 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(dimethylamino)-5-phenylpent-4-enoate is sourced from PubChem (CID 86040938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).