1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid

C19H28N2O5 — CID 22466262

IUPAC1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C(/C=C/C(=O)N2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(25)20-11-8-14(9-12-20)6-7-16(22)21-10-4-5-15(13-21)17(23)24/h6-8,15H,4-5,9-13H2,1-3H3,(H,23,24)/b7-6+
InChIKeyMSBKSEVITQKFOC-VOTSOKGWSA-N
MW364.44 g/mol
LogP2.43
Rot. Bonds3

About 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid

1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 22466262) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID22466262
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC=C(/C=C/C(=O)N2CCCC(C(=O)O)C2)CC1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(25)20-11-8-14(9-12-20)6-7-16(22)21-10-4-5-15(13-21)17(23)24/h6-8,15H,4-5,9-13H2,1-3H3,(H,23,24)/b7-6+
InChIKeyMSBKSEVITQKFOC-VOTSOKGWSA-N
XLogP2.43
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid (CID 22466262) is 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC=C(/C=C/C(=O)N2CCCC(C(=O)O)C2)CC1.
What is the InChIKey of 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is MSBKSEVITQKFOC-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(25)20-11-8-14(9-12-20)6-7-16(22)21-10-4-5-15(13-21)17(23)24/h6-8,15H,4-5,9-13H2,1-3H3,(H,23,24)/b7-6+.
What are the key properties of 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid?
1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 364.44 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22466262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).