(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid

C12H15N3O3 — CID 103536011

IUPAC(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESCOC1CCN(c2ncc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C12H15N3O3/c1-18-10-4-5-15(8-10)12-13-6-9(7-14-12)2-3-11(16)17/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,17)/b3-2+
InChIKeyZUFCXNPTBYZCGO-NSCUHMNNSA-N
MW249.27 g/mol
LogP0.80
Rot. Bonds4

About (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid

(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid (PubChem CID 103536011) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
PubChem CID103536011
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid
SMILESCOC1CCN(c2ncc(/C=C/C(=O)O)cn2)C1
InChIInChI=1S/C12H15N3O3/c1-18-10-4-5-15(8-10)12-13-6-9(7-14-12)2-3-11(16)17/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,17)/b3-2+
InChIKeyZUFCXNPTBYZCGO-NSCUHMNNSA-N
XLogP0.80
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.80
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

(E)-3-[2-[3-(methoxymethyl)piperidin-1-yl]pyrimidin-5-yl]prop-2-enoic acid
CID 106587919
(E)-3-[6-(4-methoxypiperidin-1-yl)-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80633393
5-chloro-2-(3-methoxypyrrolidin-1-yl)pyrimidine
CID 126853062
1-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]-N-methylmethanamine
CID 103535803
(E)-3-[4-(3-methoxypyrrolidin-1-yl)-3-nitrophenyl]prop-2-enoic acid
CID 103536012
(E)-3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103537604
(E)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]prop-2-enoic acid
CID 113388410
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 59598130
(E)-3-fluoro-2-[[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]oxymethyl]prop-2-en-1-amine
CID 134254328
tert-butyl N-[3-fluoro-2-[[2-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-5-yl]oxymethyl]prop-2-enyl]carbamate
CID 162003231
(E)-3-[6-[4-(methoxymethyl)piperidin-1-yl]-3-pyridinyl]prop-2-enoic acid
CID 80632883
5-fluoro-2-(3-methoxypiperidin-1-yl)pyrimidine
CID 134532206

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid (CID 103536011) is (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid is COC1CCN(c2ncc(/C=C/C(=O)O)cn2)C1.
What is the InChIKey of (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
The InChIKey is ZUFCXNPTBYZCGO-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-18-10-4-5-15(8-10)12-13-6-9(7-14-12)2-3-11(16)17/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,17)/b3-2+.
What are the key properties of (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid?
(E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(3-methoxypyrrolidin-1-yl)pyrimidin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 103536011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).