benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

C20H27NO6 — CID 86812199

IUPACbenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-14(16(22)25-13-15-11-9-8-10-12-15)21(17(23)26-19(2,3)4)18(24)27-20(5,6)7/h8-12H,1,13H2,2-7H3
InChIKeyBWSDQQVQCZIBQV-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.42
Rot. Bonds4

About benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (PubChem CID 86812199) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
PubChem CID86812199
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namebenzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO6/c1-14(16(22)25-13-15-11-9-8-10-12-15)21(17(23)26-19(2,3)4)18(24)27-20(5,6)7/h8-12H,1,13H2,2-7H3
InChIKeyBWSDQQVQCZIBQV-UHFFFAOYSA-N
XLogP4.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The IUPAC name of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (CID 86812199) is benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.
What is the SMILES notation for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The canonical SMILES for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is C=C(C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The InChIKey is BWSDQQVQCZIBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-14(16(22)25-13-15-11-9-8-10-12-15)21(17(23)26-19(2,3)4)18(24)27-20(5,6)7/h8-12H,1,13H2,2-7H3.
What are the key properties of benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate has a molecular weight of 377.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is sourced from PubChem (CID 86812199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).