benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C25H29NO6 — CID 11487479

IUPACbenzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccccc1C1OCCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-24(28)26-21(22(27)31-17-18-10-5-4-6-11-18)16-19-12-7-8-13-20(19)23-29-14-9-15-30-23/h4-8,10-13,16,23H,9,14-15,17H2,1-3H3,(H,26,28)/b21-16-
InChIKeyILISXXNKTYBDAE-PGMHBOJBSA-N
MW439.51 g/mol
LogP4.73
Rot. Bonds6

About benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 11487479) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID11487479
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namebenzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCC(C)(C)OC(=O)N/C(=C\c1ccccc1C1OCCCO1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H29NO6/c1-25(2,3)32-24(28)26-21(22(27)31-17-18-10-5-4-6-11-18)16-19-12-7-8-13-20(19)23-29-14-9-15-30-23/h4-8,10-13,16,23H,9,14-15,17H2,1-3H3,(H,26,28)/b21-16-
InChIKeyILISXXNKTYBDAE-PGMHBOJBSA-N
XLogP4.73
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-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
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
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
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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
(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
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
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Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 11487479) is benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is CC(C)(C)OC(=O)N/C(=C\c1ccccc1C1OCCCO1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is ILISXXNKTYBDAE-PGMHBOJBSA-N. The full InChI is InChI=1S/C25H29NO6/c1-25(2,3)32-24(28)26-21(22(27)31-17-18-10-5-4-6-11-18)16-19-12-7-8-13-20(19)23-29-14-9-15-30-23/h4-8,10-13,16,23H,9,14-15,17H2,1-3H3,(H,26,28)/b21-16-.
What are the key properties of benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 439.51 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-[2-(1,3-dioxan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 11487479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).