(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid

C12H14N2O2 — CID 80633919

IUPAC(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cn1)C1CC1
InChIInChI=1S/C12H14N2O2/c1-14(10-4-5-10)11-6-2-9(8-13-11)3-7-12(15)16/h2-3,6-8,10H,4-5H2,1H3,(H,15,16)/b7-3+
InChIKeyHHSCZHKOBKYHID-XVNBXDOJSA-N
MW218.26 g/mol
LogP1.78
Rot. Bonds4

About (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633919) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633919
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESCN(c1ccc(/C=C/C(=O)O)cn1)C1CC1
InChIInChI=1S/C12H14N2O2/c1-14(10-4-5-10)11-6-2-9(8-13-11)3-7-12(15)16/h2-3,6-8,10H,4-5H2,1H3,(H,15,16)/b7-3+
InChIKeyHHSCZHKOBKYHID-XVNBXDOJSA-N
XLogP1.78
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297
(E)-4-[6-[methyl(oxan-4-yl)amino]-3-pyridinyl]-2-oxobut-3-enoic acid
CID 126742876
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633554
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
1-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]ethanone;ethane
CID 170568901
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 90708061
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
3-[6-[cyclopentyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978678

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633919) is (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid is CN(c1ccc(/C=C/C(=O)O)cn1)C1CC1.
What is the InChIKey of (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HHSCZHKOBKYHID-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14(10-4-5-10)11-6-2-9(8-13-11)3-7-12(15)16/h2-3,6-8,10H,4-5H2,1H3,(H,15,16)/b7-3+.
What are the key properties of (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).