2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid

C19H24N2O5 — CID 141009133

IUPAC2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid
SMILESO=C(O)CNC(=O)CC=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H24N2O5/c22-17(20-13-18(23)24)8-4-7-15-9-11-21(12-10-15)19(25)26-14-16-5-2-1-3-6-16/h1-7,15H,8-14H2,(H,20,22)(H,23,24)
InChIKeyJAXZZHDULSHMFF-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.18
Rot. Bonds7

About 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid

2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid (PubChem CID 141009133) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid.

Molecular Properties

Compound Name2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid
PubChem CID141009133
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid
SMILESO=C(O)CNC(=O)CC=CC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H24N2O5/c22-17(20-13-18(23)24)8-4-7-15-9-11-21(12-10-15)19(25)26-14-16-5-2-1-3-6-16/h1-7,15H,8-14H2,(H,20,22)(H,23,24)
InChIKeyJAXZZHDULSHMFF-UHFFFAOYSA-N
XLogP2.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl 4-(benzylamino)piperidine-1-carboxylate
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benzyl aziridine-1-carboxylate;silane
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benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341
1-phenylmethoxycarbonylpiperidine-4-sulfinate
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benzyl 4-(3-formylcyclobutyl)piperidine-1-carboxylate
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benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
CID 138977762
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CID 3776046

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid?
The IUPAC name of 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid (CID 141009133) is 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid.
What is the SMILES notation for 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid?
The canonical SMILES for 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid is O=C(O)CNC(=O)CC=CC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid?
The InChIKey is JAXZZHDULSHMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5/c22-17(20-13-18(23)24)8-4-7-15-9-11-21(12-10-15)19(25)26-14-16-5-2-1-3-6-16/h1-7,15H,8-14H2,(H,20,22)(H,23,24).
What are the key properties of 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid?
2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid has a molecular weight of 360.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-phenylmethoxycarbonylpiperidin-4-yl)but-3-enoylamino]acetic acid is sourced from PubChem (CID 141009133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).