1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

C18H29N3O3 — CID 108832315

IUPAC1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)CN(/C=C(/C#N)C(=O)N1CCC(C(=O)O)CC1)CC(C)C
InChIInChI=1S/C18H29N3O3/c1-13(2)10-20(11-14(3)4)12-16(9-19)17(22)21-7-5-15(6-8-21)18(23)24/h12-15H,5-8,10-11H2,1-4H3,(H,23,24)/b16-12-
InChIKeyZEAHXUBYVKSCEV-VBKFSLOCSA-N
MW335.45 g/mol
LogP2.33
Rot. Bonds7

About 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid

1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 108832315) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID108832315
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
SMILESCC(C)CN(/C=C(/C#N)C(=O)N1CCC(C(=O)O)CC1)CC(C)C
InChIInChI=1S/C18H29N3O3/c1-13(2)10-20(11-14(3)4)12-16(9-19)17(22)21-7-5-15(6-8-21)18(23)24/h12-15H,5-8,10-11H2,1-4H3,(H,23,24)/b16-12-
InChIKeyZEAHXUBYVKSCEV-VBKFSLOCSA-N
XLogP2.33
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(Z)-3-(N-benzylanilino)-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832281
(Z)-3-[bis(2-methylpropyl)amino]-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838632
(Z)-3-(dibutylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831872
1-[(Z)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832076
1-[(Z)-2-cyano-3-(cyclopentylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832116
(Z)-3-[bis(2-methoxyethyl)amino]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831912
1-[(Z)-3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid
CID 108832368
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-[bis(2-hydroxyethyl)amino]prop-2-enenitrile
CID 108841055
1-[(Z)-3-(butan-2-ylamino)-2-cyano-3-oxoprop-1-enyl]piperidine-4-carboxylic acid
CID 108834334
1-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]piperidine-4-carboxylic acid
CID 108819822
(Z)-3-[bis(2-methylpropyl)amino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834915
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63032262

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid (CID 108832315) is 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is CC(C)CN(/C=C(/C#N)C(=O)N1CCC(C(=O)O)CC1)CC(C)C.
What is the InChIKey of 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is ZEAHXUBYVKSCEV-VBKFSLOCSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)10-20(11-14(3)4)12-16(9-19)17(22)21-7-5-15(6-8-21)18(23)24/h12-15H,5-8,10-11H2,1-4H3,(H,23,24)/b16-12-.
What are the key properties of 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid?
1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 335.45 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-[bis(2-methylpropyl)amino]-2-cyanoprop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 108832315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).