methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate

C16H22N2O4 — CID 169468149

IUPACmethyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(C=CCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-10-6-8-11-7-5-9-12(13(11)17)14(19)21-4/h5-9H,10,17H2,1-4H3,(H,18,20)
InChIKeyRPMCJHUQMSBEKW-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.59
Rot. Bonds4

About methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate

methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate (PubChem CID 169468149) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
PubChem CID169468149
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1cccc(C=CCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-10-6-8-11-7-5-9-12(13(11)17)14(19)21-4/h5-9H,10,17H2,1-4H3,(H,18,20)
InChIKeyRPMCJHUQMSBEKW-UHFFFAOYSA-N
XLogP2.59
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(2-amino-3-fluorophenyl)prop-2-enyl]carbamate
CID 169467187
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 2-amino-3-[(E)-pent-1-enyl]benzoate
CID 141489164
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
tert-butyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467099
methyl 3-[(E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 171809039
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
tert-butyl N-[3-(4-oxo-1H-pyridin-3-yl)prop-2-enyl]carbamate
CID 169466990
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzenesulfonic acid
CID 169468610
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
methyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]phenoxy]acetate
CID 169468759

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The IUPAC name of methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate (CID 169468149) is methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate is COC(=O)c1cccc(C=CCNC(=O)OC(C)(C)C)c1N.
What is the InChIKey of methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
The InChIKey is RPMCJHUQMSBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-16(2,3)22-15(20)18-10-6-8-11-7-5-9-12(13(11)17)14(19)21-4/h5-9H,10,17H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate?
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate has a molecular weight of 306.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate is sourced from PubChem (CID 169468149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).