ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate

C16H22N2O4 — CID 57293438

IUPACethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H22N2O4/c1-6-21-14(19)10-8-12-7-9-13(17-11-12)18(5)15(20)22-16(2,3)4/h7-11H,6H2,1-5H3
InChIKeyZSZZVPKDSVDUFU-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.03
Rot. Bonds4

About ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate

ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 57293438) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
PubChem CID57293438
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N(C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C16H22N2O4/c1-6-21-14(19)10-8-12-7-9-13(17-11-12)18(5)15(20)22-16(2,3)4/h7-11H,6H2,1-5H3
InChIKeyZSZZVPKDSVDUFU-UHFFFAOYSA-N
XLogP3.03
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 149254408
ethyl (E)-3-[6-[(2-methylpropan-2-yl)oxycarbonyl-[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate;dihydrochloride
CID 86603639
tert-butyl 4-[[5-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 90708061
tert-butyl N-[4-[2-[6-(dimethylamino)-3-pyridinyl]ethenyl]phenyl]-N-methylcarbamate
CID 123193480
ethyl 3-[6-[[(3R)-1-(cyclohexen-1-ylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate
CID 91385805
tert-butyl N-methyl-N-[5-(methylaminomethyl)-2-pyridinyl]carbamate
CID 145198356
tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
ethyl (E)-3-[4-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 22113397
methyl 5-(3-ethoxy-3-oxoprop-1-enyl)pyridine-2-carboxylate
CID 169480662
(E)-3-[6-[acetyl(methyl)amino]-3-pyridinyl]prop-2-enoate
CID 19603296
ethyl 4-methyl-2-[2-[2-[[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]-2-pyridinyl]oxy]ethoxy]ethoxy]benzenesulfonate
CID 162350711
ethyl 4-methyl-2-[2-[2-[5-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]ethenyl]pyrimidin-2-yl]oxyethoxy]ethoxy]benzenesulfonate
CID 162350724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate (CID 57293438) is ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N(C)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
The InChIKey is ZSZZVPKDSVDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-6-21-14(19)10-8-12-7-9-13(17-11-12)18(5)15(20)22-16(2,3)4/h7-11H,6H2,1-5H3.
What are the key properties of ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate?
ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 57293438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).