methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C16H20N2O7 — CID 86758837

IUPACmethyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])c(OC)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O7/c1-16(2,3)25-15(20)17-11(14(19)24-5)8-10-6-7-12(18(21)22)13(9-10)23-4/h6-9H,1-5H3,(H,17,20)/b11-8-
InChIKeyVKBPOZZJVYINBG-FLIBITNWSA-N
MW352.34 g/mol
LogP2.64
Rot. Bonds5

About methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 86758837) has the molecular formula C16H20N2O7 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID86758837
Molecular FormulaC16H20N2O7
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Namemethyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])c(OC)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O7/c1-16(2,3)25-15(20)17-11(14(19)24-5)8-10-6-7-12(18(21)22)13(9-10)23-4/h6-9H,1-5H3,(H,17,20)/b11-8-
InChIKeyVKBPOZZJVYINBG-FLIBITNWSA-N
XLogP2.64
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 86751161
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577
(Z)-3-(3-bromo-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 122484131
methyl 3-[4-amino-3-(2-hydroxypropan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 175525218
methyl (Z)-3-(2-methoxy-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 59959760
2-methoxy-1-nitro-4-prop-1-enylbenzene
CID 175860863
(E)-3-(5-chloro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
CID 177311265
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrimidin-5-ylprop-2-enoate
CID 155404145
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate
CID 58071480
ethyl (Z)-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 101204979

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 86758837) is methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/c1ccc([N+](=O)[O-])c(OC)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is VKBPOZZJVYINBG-FLIBITNWSA-N. The full InChI is InChI=1S/C16H20N2O7/c1-16(2,3)25-15(20)17-11(14(19)24-5)8-10-6-7-12(18(21)22)13(9-10)23-4/h6-9H,1-5H3,(H,17,20)/b11-8-.
What are the key properties of methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 352.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-methoxy-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 86758837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).