methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C15H20N2O4 — CID 69328577

IUPACmethyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-9H,16H2,1-4H3,(H,17,19)/b12-9-
InChIKeyVVOVZFCNICPHKF-XFXZXTDPSA-N
MW292.34 g/mol
LogP2.31
Rot. Bonds3

About methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 69328577) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID69328577
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Namemethyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(N)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-9H,16H2,1-4H3,(H,17,19)/b12-9-
InChIKeyVVOVZFCNICPHKF-XFXZXTDPSA-N
XLogP2.31
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 175525218
3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 54365861
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 15528225
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86758837
tert-butyl N-[5-[2-(3-aminophenyl)ethenyl]-3-pyridinyl]carbamate
CID 76675786
methyl (Z)-3-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 59959760
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979
methyl (Z)-3-(4-methoxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 135255129
methyl 3-(3-hydroxyphenyl)-2-(methoxyamino)prop-2-enoate
CID 57111234
(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 70270297

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 69328577) is methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/c1cccc(N)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is VVOVZFCNICPHKF-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-10-6-5-7-11(16)8-10/h5-9H,16H2,1-4H3,(H,17,19)/b12-9-.
What are the key properties of methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 292.34 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 69328577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).