(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid

C16H18N2O4 — CID 27514994

IUPAC(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-11(19)17-13(10-12-6-3-2-4-7-12)15(20)18-9-5-8-14(18)16(21)22/h2-4,6-7,10,14H,5,8-9H2,1H3,(H,17,19)(H,21,22)/b13-10-/t14-/m1/s1
InChIKeyXTBSKDXUPYJHPU-QLKUMGTLSA-N
MW302.33 g/mol
LogP1.24
Rot. Bonds4

About (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 27514994) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID27514994
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C16H18N2O4/c1-11(19)17-13(10-12-6-3-2-4-7-12)15(20)18-9-5-8-14(18)16(21)22/h2-4,6-7,10,14H,5,8-9H2,1H3,(H,17,19)(H,21,22)/b13-10-/t14-/m1/s1
InChIKeyXTBSKDXUPYJHPU-QLKUMGTLSA-N
XLogP1.24
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.24
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

(2S)-1-[(Z)-2-acetamido-3-(4-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 7438700
N-[(Z)-3-oxo-1-phenyl-3-(4-phenylpiperidin-1-yl)prop-1-en-2-yl]acetamide
CID 39580719
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2610042
2-acetamido-N-cycloheptyl-3-phenylprop-2-enamide
CID 3677645
(Z)-2-acetamido-N,N-dimethyl-3-phenylprop-2-enamide
CID 29278022
(2S)-1-(2-oxo-3-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 141164625
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
cyclohexylmethyl 2-acetamido-3-phenylprop-2-enoate
CID 7229393
(2R)-1-(2,5-dimethylhexa-2,4-dienoyl)pyrrolidine-2-carboxylic acid
CID 141145573
N-(3-hydrazinyl-3-oxo-1-phenylprop-1-en-2-yl)acetamide
CID 53412410
1-[methyl(phenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186495

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 27514994) is (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid is CC(=O)N/C(=C\c1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XTBSKDXUPYJHPU-QLKUMGTLSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(19)17-13(10-12-6-3-2-4-7-12)15(20)18-9-5-8-14(18)16(21)22/h2-4,6-7,10,14H,5,8-9H2,1H3,(H,17,19)(H,21,22)/b13-10-/t14-/m1/s1.
What are the key properties of (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(Z)-2-acetamido-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 27514994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).