tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

C28H39NO5 — CID 166658890

IUPACtert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(C1CC3(C1)CN(C(=O)OC(C)(C)C)C3)CC2)C1CC1
InChIInChI=1S/C28H39NO5/c1-17(25(30)32-5)24(19-7-8-19)20-9-6-18-10-11-22(33-23(18)12-20)21-13-28(14-21)15-29(16-28)26(31)34-27(2,3)4/h6,9,12,17,19,21-22,24H,7-8,10-11,13-16H2,1-5H3
InChIKeyVWURJYOWNNIPOE-UHFFFAOYSA-N
MW469.62 g/mol
LogP5.33
Rot. Bonds5

About tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 166658890) has the molecular formula C28H39NO5 and a molecular weight of 469.62 g/mol. Its IUPAC name is tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID166658890
Molecular FormulaC28H39NO5
Molecular Weight469.62 g/mol
Exact Mass469.28
IUPAC Nametert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(C1CC3(C1)CN(C(=O)OC(C)(C)C)C3)CC2)C1CC1
InChIInChI=1S/C28H39NO5/c1-17(25(30)32-5)24(19-7-8-19)20-9-6-18-10-11-22(33-23(18)12-20)21-13-28(14-21)15-29(16-28)26(31)34-27(2,3)4/h6,9,12,17,19,21-22,24H,7-8,10-11,13-16H2,1-5H3
InChIKeyVWURJYOWNNIPOE-UHFFFAOYSA-N
XLogP5.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.62
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
CID 130274876
(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 170654468
CID 146225264
CID 146225264
tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166658898
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-spiro[3,4-dihydrochromene-2,4'-piperidine]-7-ylpropanoate
CID 146224999
methyl (2S,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 153277250
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-[1'-[2-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]propanoate
CID 146225113
tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
CID 123611106
methyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 150944192
methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate
CID 146225078
tert-butyl 6-[1-hydroxy-3-[2-hydroxy-4-[(1R,2S)-1-hydroxy-3-methoxy-2-methyl-3-oxopropyl]phenyl]propyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 142371151
methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118865431

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 166658890) is tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is COC(=O)C(C)C(c1ccc2c(c1)OC(C1CC3(C1)CN(C(=O)OC(C)(C)C)C3)CC2)C1CC1.
What is the InChIKey of tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is VWURJYOWNNIPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO5/c1-17(25(30)32-5)24(19-7-8-19)20-9-6-18-10-11-22(33-23(18)12-20)21-13-28(14-21)15-29(16-28)26(31)34-27(2,3)4/h6,9,12,17,19,21-22,24H,7-8,10-11,13-16H2,1-5H3.
What are the key properties of tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 166658890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).