1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid

C19H21N3O5 — CID 108832362

IUPAC1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/NCC1COc2ccccc2O1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H21N3O5/c20-9-14(18(23)22-7-5-13(6-8-22)19(24)25)10-21-11-15-12-26-16-3-1-2-4-17(16)27-15/h1-4,10,13,15,21H,5-8,11-12H2,(H,24,25)/b14-10-
InChIKeyIVDBAVPXUCUQAG-UVTDQMKNSA-N
MW371.39 g/mol
LogP1.15
Rot. Bonds5

About 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832362) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832362
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESN#C/C(=C/NCC1COc2ccccc2O1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C19H21N3O5/c20-9-14(18(23)22-7-5-13(6-8-22)19(24)25)10-21-11-15-12-26-16-3-1-2-4-17(16)27-15/h1-4,10,13,15,21H,5-8,11-12H2,(H,24,25)/b14-10-
InChIKeyIVDBAVPXUCUQAG-UVTDQMKNSA-N
XLogP1.15
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
CID 108861691
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838679
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108824550
(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108833844
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108825296
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816721
1-[(Z)-2-cyano-3-(3-hydroxyanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832066
1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108826042
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-N-methylpiperidine-1,4-dicarboxamide
CID 71900515
(Z)-3-(2-phenylethylamino)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 108862190

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid (CID 108832362) is 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid is N#C/C(=C/NCC1COc2ccccc2O1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is IVDBAVPXUCUQAG-UVTDQMKNSA-N. The full InChI is InChI=1S/C19H21N3O5/c20-9-14(18(23)22-7-5-13(6-8-22)19(24)25)10-21-11-15-12-26-16-3-1-2-4-17(16)27-15/h1-4,10,13,15,21H,5-8,11-12H2,(H,24,25)/b14-10-.
What are the key properties of 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).