methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate

C16H20N2O4 — CID 77340011

IUPACmethyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)18-14(17)12-8-5-11(6-9-12)7-10-13(19)21-4/h5-10H,1-4H3,(H2,17,18,20)
InChIKeyNDYMLKWMJPLHKH-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.51
Rot. Bonds3

About methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate

methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate (PubChem CID 77340011) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
PubChem CID77340011
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)18-14(17)12-8-5-11(6-9-12)7-10-13(19)21-4/h5-10H,1-4H3,(H2,17,18,20)
InChIKeyNDYMLKWMJPLHKH-UHFFFAOYSA-N
XLogP2.51
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
methyl 3-(4-methylsulfanylphenyl)prop-2-enoate
CID 6624383
methyl 3-(4-methanehydrazonoylphenyl)prop-2-enoate
CID 71365484
methyl (E)-3-(4-formylphenyl)prop-2-enoate
CID 11008713
tert-butyl carbamate;methyl (E)-3-(6-amino-3-pyridinyl)prop-2-enoate
CID 144636845
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
methyl (E)-3-[4-(hydroxyiminomethyl)phenyl]prop-2-enoate
CID 173183558
methyl (E)-3-[4-[(Z)-hydroxyiminomethyl]phenyl]prop-2-enoate
CID 87885126
methyl (E)-3-[4-[2-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]-2-oxoacetyl]phenyl]prop-2-enoate
CID 21334858
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate (CID 77340011) is methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(C(N)=NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate?
The InChIKey is NDYMLKWMJPLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-16(2,3)22-15(20)18-14(17)12-8-5-11(6-9-12)7-10-13(19)21-4/h5-10H,1-4H3,(H2,17,18,20).
What are the key properties of methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate?
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 77340011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).