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

C23H27NO6 — CID 121354433

IUPACmethyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(CO)c1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-19(21(26)28-4)13-17-11-8-12-18(14-25)20(17)29-15-16-9-6-5-7-10-16/h5-13,25H,14-15H2,1-4H3,(H,24,27)/b19-13-
InChIKeyGCLDZQLTLRPSBI-UYRXBGFRSA-N
MW413.47 g/mol
LogP3.80
Rot. Bonds7

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

methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 121354433) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID121354433
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namemethyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc(CO)c1OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-19(21(26)28-4)13-17-11-8-12-18(14-25)20(17)29-15-16-9-6-5-7-10-16/h5-13,25H,14-15H2,1-4H3,(H,24,27)/b19-13-
InChIKeyGCLDZQLTLRPSBI-UYRXBGFRSA-N
XLogP3.80
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate with MolForge

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Related Compounds

benzyl (Z)-3-(2-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177452491
benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 177388301
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 (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
benzyl 3-[(Z)-3-ethoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]indole-1-carboxylate
CID 101204984
benzyl 3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]-6-phenylmethoxyindole-1-carboxylate
CID 149239561
benzyl (Z)-3-(3-fluoro-2-phenylmethoxyphenyl)-2-formamidoprop-2-enoate;2-methoxy-2-methylpropane
CID 143062392
benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 11487479
benzyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylprop-2-enoate
CID 11439796
benzyl 6-methyl-3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxyprop-1-enyl]indole-1-carboxylate
CID 163579292
tert-butyl N-[(Z)-1,3-diphenylprop-1-en-2-yl]carbamate
CID 102211482
methyl (Z)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 69328577

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 121354433) is methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/c1cccc(CO)c1OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is GCLDZQLTLRPSBI-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(27)24-19(21(26)28-4)13-17-11-8-12-18(14-25)20(17)29-15-16-9-6-5-7-10-16/h5-13,25H,14-15H2,1-4H3,(H,24,27)/b19-13-.
What are the key properties of methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 413.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 121354433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).