benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate

C12H16N2O2 — CID 70610366

IUPACbenzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
SMILESCN(C)/C(N)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-14(2)11(13)8-12(15)16-9-10-6-4-3-5-7-10/h3-8H,9,13H2,1-2H3/b11-8-
InChIKeyOAAWMUKNPASSTH-FLIBITNWSA-N
MW220.27 g/mol
LogP1.09
Rot. Bonds4

About benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate

benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate (PubChem CID 70610366) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
PubChem CID70610366
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namebenzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
SMILESCN(C)/C(N)=C\C(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2/c1-14(2)11(13)8-12(15)16-9-10-6-4-3-5-7-10/h3-8H,9,13H2,1-2H3/b11-8-
InChIKeyOAAWMUKNPASSTH-FLIBITNWSA-N
XLogP1.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 3-amino-3-(dimethylamino)prop-2-enoate
CID 70611818
benzyl (Z)-3-(dimethylamino)but-2-enoate
CID 139616986
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
benzyl (E)-but-2-enoate
CID 5356259
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
benzyl (E)-3-aminoprop-2-enoate
CID 12649137

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate?
The IUPAC name of benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate (CID 70610366) is benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate is CN(C)/C(N)=C\C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate?
The InChIKey is OAAWMUKNPASSTH-FLIBITNWSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)11(13)8-12(15)16-9-10-6-4-3-5-7-10/h3-8H,9,13H2,1-2H3/b11-8-.
What are the key properties of benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate?
benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate has a molecular weight of 220.27 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 70610366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).