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

C15H20N2O4 — CID 175668642

IUPACethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O4/c1-5-20-13(18)9-8-11-12(7-6-10-16-11)17-14(19)21-15(2,3)4/h6-10H,5H2,1-4H3,(H,17,19)/b9-8+
InChIKeyOZWLNBKIVLMSJC-CMDGGOBGSA-N
MW292.34 g/mol
LogP3.00
Rot. Bonds4

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

ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate (PubChem CID 175668642) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
PubChem CID175668642
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Nameethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ncccc1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O4/c1-5-20-13(18)9-8-11-12(7-6-10-16-11)17-14(19)21-15(2,3)4/h6-10H,5H2,1-4H3,(H,17,19)/b9-8+
InChIKeyOZWLNBKIVLMSJC-CMDGGOBGSA-N
XLogP3.00
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
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-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
CID 11267155
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
ethyl (E)-3-(3-methoxy-2-pyridinyl)prop-2-enoate
CID 15110923
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
tert-butyl N-[2-(bromomethyl)-3-pyridinyl]carbamate
CID 133061112
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]acetate
CID 174765561
tert-butyl N-(2-oxoazepin-3-yl)carbamate
CID 21224786
tert-butyl N-(2-ethynyl-3-pyridinyl)carbamate
CID 87248899
5-butylnonan-5-yl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]tin
CID 162372933
ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate (CID 175668642) is ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1ncccc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate?
The InChIKey is OZWLNBKIVLMSJC-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-5-20-13(18)9-8-11-12(7-6-10-16-11)17-14(19)21-15(2,3)4/h6-10H,5H2,1-4H3,(H,17,19)/b9-8+.
What are the key properties of ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate?
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 175668642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).