(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

C12H19N3O3 — CID 108843746

IUPAC(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCC(CO)N/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N3O3/c1-2-11(9-16)14-8-10(7-13)12(17)15-3-5-18-6-4-15/h8,11,14,16H,2-6,9H2,1H3/b10-8-
InChIKeyMNPOBWWBQYVRHR-NTMALXAHSA-N
MW253.30 g/mol
LogP-0.39
Rot. Bonds5

About (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile

(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 108843746) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID108843746
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCCC(CO)N/C=C(/C#N)C(=O)N1CCOCC1
InChIInChI=1S/C12H19N3O3/c1-2-11(9-16)14-8-10(7-13)12(17)15-3-5-18-6-4-15/h8,11,14,16H,2-6,9H2,1H3/b10-8-
InChIKeyMNPOBWWBQYVRHR-NTMALXAHSA-N
XLogP-0.39
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
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

(Z)-3-(1-hydroxybutan-2-ylamino)-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 108831889
(Z)-2-[4-(2-aminoethyl)piperazine-1-carbonyl]-3-(1-hydroxybutan-2-ylamino)prop-2-enenitrile
CID 108864014
(Z)-3-(butan-2-ylamino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108861815
(Z)-2-(morpholine-4-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108843747
(Z)-2-(morpholine-4-carbonyl)-3-(2-morpholin-4-ylethylamino)prop-2-enenitrile
CID 108843675
3-[[(Z)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]amino]propanoic acid
CID 108843555
(Z)-3-[ethyl(2-hydroxyethyl)amino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843734
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
CID 108854553
(Z)-3-(2-ethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843804
2-[[(Z)-2-cyano-3-oxo-3-piperidin-1-ylprop-1-enyl]amino]propanoic acid
CID 108862216
(Z)-3-(3,4-diethoxyanilino)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843689
(Z)-2-(morpholine-4-carbonyl)-3-(2-piperazin-1-ylethylamino)prop-2-enenitrile
CID 108843678

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 108843746) is (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is CCC(CO)N/C=C(/C#N)C(=O)N1CCOCC1.
What is the InChIKey of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is MNPOBWWBQYVRHR-NTMALXAHSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-11(9-16)14-8-10(7-13)12(17)15-3-5-18-6-4-15/h8,11,14,16H,2-6,9H2,1H3/b10-8-.
What are the key properties of (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 253.30 g/mol, XLogP of -0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-hydroxybutan-2-ylamino)-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108843746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).