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

C17H27N3O4 — CID 108845357

IUPAC6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H27N3O4/c18-12-14(13-20-10-5-3-6-15(20)8-11-21)17(24)19-9-4-1-2-7-16(22)23/h13,15,21H,1-11H2,(H,19,24)(H,22,23)/b14-13-
InChIKeyPDPRTVCPBBZBLE-YPKPFQOOSA-N
MW337.42 g/mol
LogP1.39
Rot. Bonds10

About 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845357) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid
PubChem CID108845357
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/N1CCCCC1CCO)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H27N3O4/c18-12-14(13-20-10-5-3-6-15(20)8-11-21)17(24)19-9-4-1-2-7-16(22)23/h13,15,21H,1-11H2,(H,19,24)(H,22,23)/b14-13-
InChIKeyPDPRTVCPBBZBLE-YPKPFQOOSA-N
XLogP1.39
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]propanoic acid
CID 108817858
(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)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843865
(Z)-N-(2-chlorophenyl)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enamide
CID 108824569
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
(Z)-2-cyano-3-(2-ethylpiperidin-1-yl)-N-(2-phenylethyl)prop-2-enamide
CID 108835203
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
(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
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid (CID 108845357) is 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid is N#C/C(=C/N1CCCCC1CCO)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is PDPRTVCPBBZBLE-YPKPFQOOSA-N. The full InChI is InChI=1S/C17H27N3O4/c18-12-14(13-20-10-5-3-6-15(20)8-11-21)17(24)19-9-4-1-2-7-16(22)23/h13,15,21H,1-11H2,(H,19,24)(H,22,23)/b14-13-.
What are the key properties of 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 337.42 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).