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

C19H28N2O5 — CID 54088330

IUPAC(3R)-1-[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=CC(=O)N2CCC[C@@H](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)/t15-/m1/s1
InChIKeyMSBKSEVITQKFOC-OAHLLOKOSA-N
MW364.44 g/mol
LogP2.43
Rot. Bonds3

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

(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 54088330) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is (3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID54088330
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(3R)-1-[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=CC(=O)N2CCC[C@@H](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)/t15-/m1/s1
InChIKeyMSBKSEVITQKFOC-OAHLLOKOSA-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 (3R)-1-[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 (3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid (CID 54088330) is (3R)-1-[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 (3R)-1-[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 (3R)-1-[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=CC(=O)N2CCC[C@@H](C(=O)O)C2)CC1.
What is the InChIKey of (3R)-1-[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-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of (3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]prop-2-enoyl]piperidine-3-carboxylic acid?
(3R)-1-[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 (3R)-1-[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 54088330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).