ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate

C14H22N4O4 — CID 108839492

IUPACethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C14H22N4O4/c1-2-21-14(20)17-6-5-16-9-11(8-15)13(19)18-10-12-4-3-7-22-12/h9,12,16H,2-7,10H2,1H3,(H,17,20)(H,18,19)/b11-9-
InChIKeyOQRFSRVCIWQXGF-LUAWRHEFSA-N
MW310.35 g/mol
LogP0.02
Rot. Bonds8

About ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate

ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate (PubChem CID 108839492) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
PubChem CID108839492
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Nameethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
SMILESCCOC(=O)NCCN/C=C(/C#N)C(=O)NCC1CCCO1
InChIInChI=1S/C14H22N4O4/c1-2-21-14(20)17-6-5-16-9-11(8-15)13(19)18-10-12-4-3-7-22-12/h9,12,16H,2-7,10H2,1H3,(H,17,20)(H,18,19)/b11-9-
InChIKeyOQRFSRVCIWQXGF-LUAWRHEFSA-N
XLogP0.02
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
ethyl N-[2-[[(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108863250
(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108832867
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839374
ethyl N-[2-[[(Z)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]amino]ethyl]carbamate
CID 108829454
methyl 3-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]benzoate
CID 108839451
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate?
The IUPAC name of ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate (CID 108839492) is ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate?
The canonical SMILES for ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate is CCOC(=O)NCCN/C=C(/C#N)C(=O)NCC1CCCO1.
What is the InChIKey of ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate?
The InChIKey is OQRFSRVCIWQXGF-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H22N4O4/c1-2-21-14(20)17-6-5-16-9-11(8-15)13(19)18-10-12-4-3-7-22-12/h9,12,16H,2-7,10H2,1H3,(H,17,20)(H,18,19)/b11-9-.
What are the key properties of ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate?
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate has a molecular weight of 310.35 g/mol, XLogP of 0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate is sourced from PubChem (CID 108839492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).