tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride

C16H31ClN2O4 — CID 160901574

IUPACtert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride
SMILESC=C(CN(C)C)C(=O)O.C=C(CN(C)C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C10H19NO2.C6H11NO2.ClH/c1-8(7-11(5)6)9(12)13-10(2,3)4;1-5(6(8)9)4-7(2)3;/h1,7H2,2-6H3;1,4H2,2-3H3,(H,8,9);1H
InChIKeyWVUFFVIBQCHCNR-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride

tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride (PubChem CID 160901574) has the molecular formula C16H31ClN2O4 and a molecular weight of 350.89 g/mol. Its IUPAC name is tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride
PubChem CID160901574
Molecular FormulaC16H31ClN2O4
Molecular Weight350.89 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride
SMILESC=C(CN(C)C)C(=O)O.C=C(CN(C)C)C(=O)OC(C)(C)C.Cl
InChIInChI=1S/C10H19NO2.C6H11NO2.ClH/c1-8(7-11(5)6)9(12)13-10(2,3)4;1-5(6(8)9)4-7(2)3;/h1,7H2,2-6H3;1,4H2,2-3H3,(H,8,9);1H
InChIKeyWVUFFVIBQCHCNR-UHFFFAOYSA-N
XLogP2.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(trimethylsilylmethyl)prop-2-enoate;2-(trimethylsilylmethyl)prop-2-enoic acid
CID 161226856
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl 2-[[tert-butyl(prop-2-enoyl)amino]methyl]prop-2-enoate
CID 102018945
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
2-[(dimethylamino)methyl]-5,5-dimethylhex-1-en-3-one
CID 121355058
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
bis(N,N-dimethylmethanamine);5,5-dimethyl-2-methylidenehexanoic acid;hydrochloride
CID 173263480
tert-butyl 2-(2,2-dimethylpropoxymethoxymethyl)prop-2-enoate
CID 89381483
tert-butyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 11267907
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride (CID 160901574) is tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride is C=C(CN(C)C)C(=O)O.C=C(CN(C)C)C(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride?
The InChIKey is WVUFFVIBQCHCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C6H11NO2.ClH/c1-8(7-11(5)6)9(12)13-10(2,3)4;1-5(6(8)9)4-7(2)3;/h1,7H2,2-6H3;1,4H2,2-3H3,(H,8,9);1H.
What are the key properties of tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride?
tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride has a molecular weight of 350.89 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(dimethylamino)methyl]prop-2-enoate;2-[(dimethylamino)methyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 160901574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).