3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid

C16H20N2O3 — CID 106982660

IUPAC3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)/C=C/c2cccnc2)C1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(15(20)21)7-9-18(11-16)14(19)6-5-13-4-3-8-17-10-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,20,21)/b6-5+
InChIKeyDECGRQVGRVKLSF-AATRIKPKSA-N
MW288.35 g/mol
LogP2.05
Rot. Bonds4

About 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid

3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid (PubChem CID 106982660) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
PubChem CID106982660
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)/C=C/c2cccnc2)C1
InChIInChI=1S/C16H20N2O3/c1-12(2)16(15(20)21)7-9-18(11-16)14(19)6-5-13-4-3-8-17-10-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,20,21)/b6-5+
InChIKeyDECGRQVGRVKLSF-AATRIKPKSA-N
XLogP2.05
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 ≤ 52.05
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)-1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 124942060
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
3-propan-2-yl-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 106982425
(E)-1-[(1R,2R)-1-(dimethylamino)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 29102845
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 75407724
molecular hydrogen;(E)-N-propan-2-yl-3-pyridin-3-ylprop-2-enamide
CID 168909780
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid (CID 106982660) is 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)/C=C/c2cccnc2)C1.
What is the InChIKey of 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DECGRQVGRVKLSF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-12(2)16(15(20)21)7-9-18(11-16)14(19)6-5-13-4-3-8-17-10-13/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,20,21)/b6-5+.
What are the key properties of 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid?
3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).