methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate

C21H29NO8 — CID 73054650

IUPACmethyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1C=CC(OC(=O)OC(C)(C)C)=CC=C1N(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO8/c1-13(23)22(18(25)29-20(2,3)4)16-12-10-14(9-11-15(16)17(24)27-8)28-19(26)30-21(5,6)7/h9-12,15H,1-8H3
InChIKeyUQPWPGUINJFOSC-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.85
Rot. Bonds3

About methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate

methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate (PubChem CID 73054650) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate
PubChem CID73054650
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Namemethyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate
SMILESCOC(=O)C1C=CC(OC(=O)OC(C)(C)C)=CC=C1N(C(C)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO8/c1-13(23)22(18(25)29-20(2,3)4)16-12-10-14(9-11-15(16)17(24)27-8)28-19(26)30-21(5,6)7/h9-12,15H,1-8H3
InChIKeyUQPWPGUINJFOSC-UHFFFAOYSA-N
XLogP3.85
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-acetyl-N-pyridin-4-ylcarbamate
CID 69108647
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 70805737
methyl (1R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-ene-1-carboxylate
CID 86313516
tert-butyl N-acetyl-N-methylcarbamate
CID 11052126
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 73236163
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361
2-O-tert-butyl 4-O-methyl (2R)-1-acetyl-2,3-dihydropyrrole-2,4-dicarboxylate
CID 121299750
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
[4-(4-anilinoanilino)phenyl] tert-butyl carbonate
CID 19763252

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate?
The IUPAC name of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate (CID 73054650) is methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate.
What is the SMILES notation for methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate?
The canonical SMILES for methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate is COC(=O)C1C=CC(OC(=O)OC(C)(C)C)=CC=C1N(C(C)=O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate?
The InChIKey is UQPWPGUINJFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO8/c1-13(23)22(18(25)29-20(2,3)4)16-12-10-14(9-11-15(16)17(24)27-8)28-19(26)30-21(5,6)7/h9-12,15H,1-8H3.
What are the key properties of methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate?
methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate has a molecular weight of 423.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]cyclohepta-2,4,6-triene-1-carboxylate is sourced from PubChem (CID 73054650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).