methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate

C15H18N4O4 — CID 86591895

IUPACmethyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(NC(=O)OC(C)(C)C)cc1)N=[N+]=[N-]
InChIInChI=1S/C15H18N4O4/c1-15(2,3)23-14(21)17-11-7-5-10(6-8-11)9-12(18-19-16)13(20)22-4/h5-9H,1-4H3,(H,17,21)/b12-9+
InChIKeyYWVUQSAIDDCEQC-FMIVXFBMSA-N
MW318.33 g/mol
LogP3.86
Rot. Bonds4

About methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate

methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate (PubChem CID 86591895) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
PubChem CID86591895
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Namemethyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(NC(=O)OC(C)(C)C)cc1)N=[N+]=[N-]
InChIInChI=1S/C15H18N4O4/c1-15(2,3)23-14(21)17-11-7-5-10(6-8-11)9-12(18-19-16)13(20)22-4/h5-9H,1-4H3,(H,17,21)/b12-9+
InChIKeyYWVUQSAIDDCEQC-FMIVXFBMSA-N
XLogP3.86
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
tert-butyl N-[4-[(E)-hydrazinylidenemethyl]phenyl]carbamate
CID 140873567
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
methyl N-(4-azidophenyl)carbamate
CID 142621312
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
ethyl 2-azido-3-(4-methylphenyl)prop-2-enoate
CID 72739560
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[4-[(1E,6E)-7-(4-hydroxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]carbamate
CID 68551182

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate (CID 86591895) is methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate is COC(=O)/C(=C\c1ccc(NC(=O)OC(C)(C)C)cc1)N=[N+]=[N-].
What is the InChIKey of methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The InChIKey is YWVUQSAIDDCEQC-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-15(2,3)23-14(21)17-11-7-5-10(6-8-11)9-12(18-19-16)13(20)22-4/h5-9H,1-4H3,(H,17,21)/b12-9+.
What are the key properties of methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate has a molecular weight of 318.33 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 86591895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).