(2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide

C14H20N2O2 — CID 129449704

IUPAC(2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1
InChIInChI=1S/C14H20N2O2/c1-3-4-5-6-13(17)15-11-8-14(18)16(9-11)12-7-10(12)2/h3-6,10-12H,7-9H2,1-2H3,(H,15,17)/b4-3+,6-5+/t10-,11-,12+/m1/s1
InChIKeyPSDMYMFLJYSPPH-PVDJQXMNSA-N
MW248.33 g/mol
LogP1.24
Rot. Bonds4

About (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide

(2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide (PubChem CID 129449704) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide
PubChem CID129449704
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1
InChIInChI=1S/C14H20N2O2/c1-3-4-5-6-13(17)15-11-8-14(18)16(9-11)12-7-10(12)2/h3-6,10-12H,7-9H2,1-2H3,(H,15,17)/b4-3+,6-5+/t10-,11-,12+/m1/s1
InChIKeyPSDMYMFLJYSPPH-PVDJQXMNSA-N
XLogP1.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]-3-phenylurea
CID 99847107
2-(2-hydroxyphenyl)-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]acetamide
CID 71989521
(2S)-N-[(3R)-1-[(1R,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 125152785
2-amino-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]cyclooctane-1-carboxamide
CID 138044350
(2R)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]piperidine-2-carboxamide
CID 125152480
(3S)-N-[(3S)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]oxane-3-carboxamide
CID 129424104
4-(aminomethyl)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]benzamide
CID 125152934
3-bromo-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 96568822
(2S,5R)-5-(aminomethyl)-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]oxolane-2-carboxamide
CID 120796128
2-benzyl-N-[1-(2-methylcyclopropyl)-5-oxopyrrolidin-3-yl]morpholine-4-carboxamide
CID 127750561
(E)-N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-phenylprop-2-enamide
CID 95985178
N-(thiolan-3-yl)hexa-2,4-dienamide
CID 131236586

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide (CID 129449704) is (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1.
What is the InChIKey of (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide?
The InChIKey is PSDMYMFLJYSPPH-PVDJQXMNSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-4-5-6-13(17)15-11-8-14(18)16(9-11)12-7-10(12)2/h3-6,10-12H,7-9H2,1-2H3,(H,15,17)/b4-3+,6-5+/t10-,11-,12+/m1/s1.
What are the key properties of (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide?
(2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide has a molecular weight of 248.33 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(3R)-1-[(1S,2R)-2-methylcyclopropyl]-5-oxopyrrolidin-3-yl]hexa-2,4-dienamide is sourced from PubChem (CID 129449704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).