(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine

C11H19NO4 — CID 172722314

IUPAC(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine
SMILESC/C(=C/C(=O)O)C(=O)O.CN1CCCCC1
InChIInChI=1S/C6H13N.C5H6O4/c1-7-5-3-2-4-6-7;1-3(5(8)9)2-4(6)7/h2-6H2,1H3;2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyGRJJVPKQYCPLMB-AHNKWOMYSA-N
MW229.28 g/mol
LogP1.20
Rot. Bonds2

About (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine

(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine (PubChem CID 172722314) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine.

Molecular Properties

Compound Name(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine
PubChem CID172722314
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine
SMILESC/C(=C/C(=O)O)C(=O)O.CN1CCCCC1
InChIInChI=1S/C6H13N.C5H6O4/c1-7-5-3-2-4-6-7;1-3(5(8)9)2-4(6)7/h2-6H2,1H3;2H,1H3,(H,6,7)(H,8,9)/b;3-2-
InChIKeyGRJJVPKQYCPLMB-AHNKWOMYSA-N
XLogP1.20
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
CID 77074139
2-Methyl-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
CID 77074157
4-(4,4-Difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
CID 164648510
4-(3,3-Difluoropiperidin-1-yl)-2-methylbut-2-enoic acid
CID 164657444
(Z)-2-methyl-3-(piperidin-1-ylmethyl)but-2-enedioic acid
CID 16064974
(E)-2-methyl-4-piperidin-1-ylpent-2-enoic acid
CID 19819471
(E)-but-2-enedioic acid;1-methylpiperidine
CID 20357465
5-(Dipentylamino)-2-methylpent-2-enoic acid
CID 57016952
2-Methyl-5-piperidin-1-ylpent-2-enoic acid
CID 57047201
7-(Diethylamino)-2-methylhept-2-enoic acid
CID 57267918
(E)-4-(4-methylpiperidin-1-yl)but-2-enoic acid
CID 62343720
CID 66648485
CID 66648485

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine?
The IUPAC name of (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine (CID 172722314) is (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine.
What is the SMILES notation for (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine?
The canonical SMILES for (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine is C/C(=C/C(=O)O)C(=O)O.CN1CCCCC1.
What is the InChIKey of (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine?
The InChIKey is GRJJVPKQYCPLMB-AHNKWOMYSA-N. The full InChI is InChI=1S/C6H13N.C5H6O4/c1-7-5-3-2-4-6-7;1-3(5(8)9)2-4(6)7/h2-6H2,1H3;2H,1H3,(H,6,7)(H,8,9)/b;3-2-.
What are the key properties of (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine?
(Z)-2-methylbut-2-enedioic acid;1-methylpiperidine has a molecular weight of 229.28 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylbut-2-enedioic acid;1-methylpiperidine is sourced from PubChem (CID 172722314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).