N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C18H22N2O3 — CID 111697011

IUPACN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC(NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H22N2O3/c1-13(18(23)20-16-9-7-15(11-16)12-21)19-17(22)10-8-14-5-3-2-4-6-14/h2-10,13,15-16,21H,11-12H2,1H3,(H,19,22)(H,20,23)/b10-8+/t13?,15-,16+/m0/s1
InChIKeyVPDDUXNICIGPBC-AGHROQNTSA-N
MW314.38 g/mol
LogP1.26
Rot. Bonds6

About N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 111697011) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID111697011
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC(NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C18H22N2O3/c1-13(18(23)20-16-9-7-15(11-16)12-21)19-17(22)10-8-14-5-3-2-4-6-14/h2-10,13,15-16,21H,11-12H2,1H3,(H,19,22)(H,20,23)/b10-8+/t13?,15-,16+/m0/s1
InChIKeyVPDDUXNICIGPBC-AGHROQNTSA-N
XLogP1.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxycyclohexyl)-2-(3-phenylprop-2-enoylamino)propanamide
CID 110877650
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-(1-hydroxypropan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110887309
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(E)-3-phenylprop-2-enyl]urea
CID 111631019
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940575
(E)-N-[(2S)-1-[2-(cyclohexanecarbonyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9327221
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55691057

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 111697011) is N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is CC(NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is VPDDUXNICIGPBC-AGHROQNTSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-13(18(23)20-16-9-7-15(11-16)12-21)19-17(22)10-8-14-5-3-2-4-6-14/h2-10,13,15-16,21H,11-12H2,1H3,(H,19,22)(H,20,23)/b10-8+/t13?,15-,16+/m0/s1.
What are the key properties of N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 314.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 111697011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).