tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C23H28N2O6 — CID 172639776

IUPACtert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CC4CCC(C3)N4C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C23H28N2O6/c1-14-9-21(27)30-19-10-17(7-8-18(14)19)29-13-20(26)24-11-15-5-6-16(12-24)25(15)22(28)31-23(2,3)4/h7-10,15-16H,5-6,11-13H2,1-4H3
InChIKeyOMHQVOGPINVNDK-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172639776) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172639776
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nametert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CC4CCC(C3)N4C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C23H28N2O6/c1-14-9-21(27)30-19-10-17(7-8-18(14)19)29-13-20(26)24-11-15-5-6-16(12-24)25(15)22(28)31-23(2,3)4/h7-10,15-16H,5-6,11-13H2,1-4H3
InChIKeyOMHQVOGPINVNDK-UHFFFAOYSA-N
XLogP3.09
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9491858
N-cyclopropyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2571495
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059
11-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78593134
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-[2-[(3aR,9bR)-4-acetyl-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-2-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 97448938
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(oxan-4-yl)acetamide
CID 60533521
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
N-methyl-N-(4-methylcyclohexyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 27859428
7-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 26817511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 172639776) is tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(=O)oc2cc(OCC(=O)N3CC4CCC(C3)N4C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OMHQVOGPINVNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-14-9-21(27)30-19-10-17(7-8-18(14)19)29-13-20(26)24-11-15-5-6-16(12-24)25(15)22(28)31-23(2,3)4/h7-10,15-16H,5-6,11-13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172639776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).