benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C21H22FNO4 — CID 177388301

IUPACbenzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22FNO4/c1-21(2,3)27-20(25)23-18(13-16-11-7-8-12-17(16)22)19(24)26-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,25)/b18-13-
InChIKeyQZOBFBPQZVUCHI-AQTBWJFISA-N
MW371.41 g/mol
LogP4.43
Rot. Bonds5

About benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 177388301) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID177388301
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Namebenzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccccc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22FNO4/c1-21(2,3)27-20(25)23-18(13-16-11-7-8-12-17(16)22)19(24)26-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,25)/b18-13-
InChIKeyQZOBFBPQZVUCHI-AQTBWJFISA-N
XLogP4.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(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
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
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
methyl (Z)-3-[3-(hydroxymethyl)-2-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 121354433
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
benzyl 2-[[(E)-2-benzamido-3-(2-fluorophenyl)prop-2-enoyl]amino]acetate
CID 5341890
(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 benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 177388301) is benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is CC(C)(C)OC(=O)N/C(=C\c1ccccc1F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is QZOBFBPQZVUCHI-AQTBWJFISA-N. The full InChI is InChI=1S/C21H22FNO4/c1-21(2,3)27-20(25)23-18(13-16-11-7-8-12-17(16)22)19(24)26-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3,(H,23,25)/b18-13-.
What are the key properties of benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 371.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 177388301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).