3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid

C14H21N3O4 — CID 108817858

IUPAC3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)NCCC(=O)O
InChIInChI=1S/C14H21N3O4/c15-9-11(14(21)16-6-4-13(19)20)10-17-7-2-1-3-12(17)5-8-18/h10,12,18H,1-8H2,(H,16,21)(H,19,20)/b11-10-
InChIKeyLZHBUTFPFIKPDI-KHPPLWFESA-N
MW295.34 g/mol
LogP0.22
Rot. Bonds7

About 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid (PubChem CID 108817858) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid
PubChem CID108817858
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)NCCC(=O)O
InChIInChI=1S/C14H21N3O4/c15-9-11(14(21)16-6-4-13(19)20)10-17-7-2-1-3-12(17)5-8-18/h10,12,18H,1-8H2,(H,16,21)(H,19,20)/b11-10-
InChIKeyLZHBUTFPFIKPDI-KHPPLWFESA-N
XLogP0.22
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid
CID 108845357
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108854672
(Z)-N-benzhydryl-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108840563
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108863559
(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108824569
(Z)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843865
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 108835203
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824942
(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 108821214
3-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]propanoic acid
CID 29295033
3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid
CID 108817766
3-[[(Z)-3-(4-amino-2,2,6,6-tetramethylpiperidin-1-yl)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817705

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid (CID 108817858) is 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid is N#C/C(=C/N1CCCCC1CCO)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is LZHBUTFPFIKPDI-KHPPLWFESA-N. The full InChI is InChI=1S/C14H21N3O4/c15-9-11(14(21)16-6-4-13(19)20)10-17-7-2-1-3-12(17)5-8-18/h10,12,18H,1-8H2,(H,16,21)(H,19,20)/b11-10-.
What are the key properties of 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).