methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate

C21H25NO6 — CID 169228078

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate
SMILESCOC(=O)C(CCC(=O)c1ccc2c(c1)C1C=CC2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO6/c1-21(2,3)28-20(25)22-15(19(24)26-4)7-8-16(23)12-5-6-13-14(11-12)18-10-9-17(13)27-18/h5-6,9-11,15,17-18H,7-8H2,1-4H3,(H,22,25)
InChIKeyLJDZJNLZAYCZCX-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate (PubChem CID 169228078) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate
PubChem CID169228078
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate
SMILESCOC(=O)C(CCC(=O)c1ccc2c(c1)C1C=CC2O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO6/c1-21(2,3)28-20(25)22-15(19(24)26-4)7-8-16(23)12-5-6-13-14(11-12)18-10-9-17(13)27-18/h5-6,9-11,15,17-18H,7-8H2,1-4H3,(H,22,25)
InChIKeyLJDZJNLZAYCZCX-UHFFFAOYSA-N
XLogP3.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate with MolForge

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Related Compounds

methyl (2S)-5-(6-methoxynaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 176858041
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
(2R)-5-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 138487610
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-(3,4,5-trifluorophenyl)hexanoate
CID 69005362
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
methyl (2S)-5-(3-hydroxyanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10617971
methyl (2S)-4-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 15234707
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate (CID 169228078) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate is COC(=O)C(CCC(=O)c1ccc2c(c1)C1C=CC2O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate?
The InChIKey is LJDZJNLZAYCZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-21(2,3)28-20(25)22-15(19(24)26-4)7-8-16(23)12-5-6-13-14(11-12)18-10-9-17(13)27-18/h5-6,9-11,15,17-18H,7-8H2,1-4H3,(H,22,25).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate has a molecular weight of 387.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)-5-oxopentanoate is sourced from PubChem (CID 169228078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).