methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate

C13H16N4O3 — CID 102087708

IUPACmethyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccn1C(=O)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C13H16N4O3/c1-13(2,3)12(19)17-7-5-6-9(17)8-10(15-16-14)11(18)20-4/h5-8H,1-4H3/b10-8-
InChIKeyFCFSLMLZRZJVCM-NTMALXAHSA-N
MW276.30 g/mol
LogP3.00
Rot. Bonds3

About methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate

methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate (PubChem CID 102087708) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate
PubChem CID102087708
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Namemethyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccn1C(=O)C(C)(C)C)N=[N+]=[N-]
InChIInChI=1S/C13H16N4O3/c1-13(2,3)12(19)17-7-5-6-9(17)8-10(15-16-14)11(18)20-4/h5-8H,1-4H3/b10-8-
InChIKeyFCFSLMLZRZJVCM-NTMALXAHSA-N
XLogP3.00
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.00
H-Bond Donors ≤ 50
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 (Z)-2-azido-3-(2-chlorophenyl)prop-2-enoate
CID 71567268
methyl (Z)-2-azido-3-(4-chlorophenyl)prop-2-enoate
CID 13399245
methyl (Z)-2-azido-3-(2-propan-2-ylphenyl)prop-2-enoate
CID 155259038
methyl 2-azido-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 54530667
methyl (E)-2-azido-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 86591895
methyl 2-azido-3-(2-ethoxyphenyl)prop-2-enoate
CID 86587267
methyl (2Z,4Z)-2-azido-4-chloro-5-phenylpenta-2,4-dienoate
CID 101450831
methyl (E)-2-azido-3-(2-chloro-4-phenoxyphenyl)prop-2-enoate
CID 135358693
methyl (2E,4E)-2-azido-5-phenylpenta-2,4-dienoate
CID 6376749
methyl 2-azido-3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 162386444
methyl (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoate
CID 134971768
methyl (E)-2-azido-3-(3,4-dichloro-2-phenoxyphenyl)prop-2-enoate
CID 135358812

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate (CID 102087708) is methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate is COC(=O)/C(=C/c1cccn1C(=O)C(C)(C)C)N=[N+]=[N-].
What is the InChIKey of methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate?
The InChIKey is FCFSLMLZRZJVCM-NTMALXAHSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,3)12(19)17-7-5-6-9(17)8-10(15-16-14)11(18)20-4/h5-8H,1-4H3/b10-8-.
What are the key properties of methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate?
methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate has a molecular weight of 276.30 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-azido-3-[1-(2,2-dimethylpropanoyl)pyrrol-2-yl]prop-2-enoate is sourced from PubChem (CID 102087708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).