ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate

C16H22N2O4 — CID 165379044

IUPACethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O4/c1-6-21-14(19)9-11(2)12-7-8-17-13(10-12)18-15(20)22-16(3,4)5/h7-10H,6H2,1-5H3,(H,17,18,20)/b11-9+
InChIKeyDBCBJPCLNKFTQF-PKNBQFBNSA-N
MW306.36 g/mol
LogP3.39
Rot. Bonds4

About ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate

ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate (PubChem CID 165379044) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
PubChem CID165379044
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Nameethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22N2O4/c1-6-21-14(19)9-11(2)12-7-8-17-13(10-12)18-15(20)22-16(3,4)5/h7-10H,6H2,1-5H3,(H,17,18,20)/b11-9+
InChIKeyDBCBJPCLNKFTQF-PKNBQFBNSA-N
XLogP3.39
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate with MolForge

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Related Compounds

tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
tert-butyl N-(4-chloro-2-pyridinyl)carbamate;ethyl formate
CID 161046296
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]ethyl acetate
CID 139349598
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate
CID 140501047
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
(2E)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-2-phenylmethoxyiminoacetic acid
CID 135386874
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate (CID 165379044) is ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
The InChIKey is DBCBJPCLNKFTQF-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-6-21-14(19)9-11(2)12-7-8-17-13(10-12)18-15(20)22-16(3,4)5/h7-10H,6H2,1-5H3,(H,17,18,20)/b11-9+.
What are the key properties of ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate?
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate has a molecular weight of 306.36 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate is sourced from PubChem (CID 165379044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).