(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

C16H20N2O3 — CID 107525958

IUPAC(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)C1CCCN1C(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)13-6-4-10-18(13)16(21)15-12(5-3-9-17-15)7-8-14(19)20/h3,5,7-9,11,13H,4,6,10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyAMSHNZCVEGHCKM-BQYQJAHWSA-N
MW288.35 g/mol
LogP2.44
Rot. Bonds4

About (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525958) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID107525958
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCC(C)C1CCCN1C(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C16H20N2O3/c1-11(2)13-6-4-10-18(13)16(21)15-12(5-3-9-17-15)7-8-14(19)20/h3,5,7-9,11,13H,4,6,10H2,1-2H3,(H,19,20)/b8-7+
InChIKeyAMSHNZCVEGHCKM-BQYQJAHWSA-N
XLogP2.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.44
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

(E)-3-[2-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 107526089
(E)-3-[2-(3,4-dimethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525963
(E)-3-[2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526097
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(2-propan-2-ylpyrrolidin-1-yl)methanone
CID 107522754
(E)-3-[2-(3-ethylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107526016
(E)-3-[2-(4-methylazepan-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 114057014
(E)-3-[2-(1-oxo-1,4-thiazinane-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 107525807
(E)-3-[2-(piperidin-1-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526001
(E)-3-[2-(azetidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 130547900
(E)-3-[2-[(4-methylpiperazin-1-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107526002
(E)-3-[2-[cyclohexyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 114056964
(E)-3-[2-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106259135

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 107525958) is (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is CC(C)C1CCCN1C(=O)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is AMSHNZCVEGHCKM-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11(2)13-6-4-10-18(13)16(21)15-12(5-3-9-17-15)7-8-14(19)20/h3,5,7-9,11,13H,4,6,10H2,1-2H3,(H,19,20)/b8-7+.
What are the key properties of (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-propan-2-ylpyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).