benzyl (Z)-3-(dimethylamino)but-2-enoate

C13H17NO2 — CID 139616986

IUPACbenzyl (Z)-3-(dimethylamino)but-2-enoate
SMILESC/C(=C/C(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C13H17NO2/c1-11(14(2)3)9-13(15)16-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9-
InChIKeyNKLZSCSCVSXAFA-LUAWRHEFSA-N
MW219.28 g/mol
LogP2.20
Rot. Bonds4

About benzyl (Z)-3-(dimethylamino)but-2-enoate

benzyl (Z)-3-(dimethylamino)but-2-enoate (PubChem CID 139616986) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is benzyl (Z)-3-(dimethylamino)but-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(dimethylamino)but-2-enoate
PubChem CID139616986
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namebenzyl (Z)-3-(dimethylamino)but-2-enoate
SMILESC/C(=C/C(=O)OCc1ccccc1)N(C)C
InChIInChI=1S/C13H17NO2/c1-11(14(2)3)9-13(15)16-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9-
InChIKeyNKLZSCSCVSXAFA-LUAWRHEFSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z)-3-amino-3-(dimethylamino)prop-2-enoate
CID 70610366
benzyl (E)-3-chlorobut-2-enoate
CID 122382753
benzyl 3-methylpent-2-enoate
CID 123956810
benzyl (Z)-3-acetamidobut-2-enoate
CID 11031773
benzyl (Z)-3-methylhex-2-enoate
CID 70913507
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl (E)-3,4-diiodobut-2-enoate
CID 122382750
dibenzyl (Z)-2-aminobut-2-enedioate
CID 138567184
benzyl acetate
CID 8785
(Z)-3-phenylmethoxybut-2-enoic acid
CID 101194164
benzyl (E)-but-2-enoate
CID 5356259
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(dimethylamino)but-2-enoate?
The IUPAC name of benzyl (Z)-3-(dimethylamino)but-2-enoate (CID 139616986) is benzyl (Z)-3-(dimethylamino)but-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(dimethylamino)but-2-enoate?
The canonical SMILES for benzyl (Z)-3-(dimethylamino)but-2-enoate is C/C(=C/C(=O)OCc1ccccc1)N(C)C.
What is the InChIKey of benzyl (Z)-3-(dimethylamino)but-2-enoate?
The InChIKey is NKLZSCSCVSXAFA-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11(14(2)3)9-13(15)16-10-12-7-5-4-6-8-12/h4-9H,10H2,1-3H3/b11-9-.
What are the key properties of benzyl (Z)-3-(dimethylamino)but-2-enoate?
benzyl (Z)-3-(dimethylamino)but-2-enoate has a molecular weight of 219.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(dimethylamino)but-2-enoate is sourced from PubChem (CID 139616986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).