[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate

C19H21N3O2 — CID 35456039

IUPAC[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C19H21N3O2/c23-18(24-14-5-9-16-7-2-1-3-8-16)17-10-4-13-22(15-17)19-20-11-6-12-21-19/h1-3,5-9,11-12,17H,4,10,13-15H2/b9-5+/t17-/m0/s1
InChIKeyGPPXDAMMQDDUHB-MPNRVQBSSA-N
MW323.40 g/mol
LogP2.95
Rot. Bonds5

About [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate

[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate (PubChem CID 35456039) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate
PubChem CID35456039
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate
SMILESO=C(OC/C=C/c1ccccc1)[C@H]1CCCN(c2ncccn2)C1
InChIInChI=1S/C19H21N3O2/c23-18(24-14-5-9-16-7-2-1-3-8-16)17-10-4-13-22(15-17)19-20-11-6-12-21-19/h1-3,5-9,11-12,17H,4,10,13-15H2/b9-5+/t17-/m0/s1
InChIKeyGPPXDAMMQDDUHB-MPNRVQBSSA-N
XLogP2.95
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyrimidin-2-ylpiperidine-3-carboxylic acid;hydrochloride
CID 45075103
(3R)-N-phenyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 51443831
(3S)-N-(benzenesulfonyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 94185832
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 3221429
prop-2-enyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 86826366
N-(2-piperidin-1-ylphenyl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 55557554
[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
CID 94616580
(3R)-N-cyclopropyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 6557829
[1-(1-pyrimidin-2-ylpiperidine-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134035000
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
(3S)-N-(1-hydroxy-2-methylpropan-2-yl)-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 96557652
[4-(4-cyanophenyl)phenyl] 1-pyrimidin-2-ylpiperidine-3-carboxylate
CID 55557204

Frequently Asked Questions

What is the IUPAC name of [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
The IUPAC name of [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate (CID 35456039) is [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate.
What is the SMILES notation for [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
The canonical SMILES for [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate is O=C(OC/C=C/c1ccccc1)[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
The InChIKey is GPPXDAMMQDDUHB-MPNRVQBSSA-N. The full InChI is InChI=1S/C19H21N3O2/c23-18(24-14-5-9-16-7-2-1-3-8-16)17-10-4-13-22(15-17)19-20-11-6-12-21-19/h1-3,5-9,11-12,17H,4,10,13-15H2/b9-5+/t17-/m0/s1.
What are the key properties of [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate?
[(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-phenylprop-2-enyl] (3S)-1-pyrimidin-2-ylpiperidine-3-carboxylate is sourced from PubChem (CID 35456039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).