tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate

C26H37NO5 — CID 130274876

IUPACtert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(C1CN(C(=O)OC(C)(C)C)C1)CCC2)C1CC1
InChIInChI=1S/C26H37NO5/c1-16(24(28)30-5)23(18-10-11-18)19-12-9-17-7-6-8-21(31-22(17)13-19)20-14-27(15-20)25(29)32-26(2,3)4/h9,12-13,16,18,20-21,23H,6-8,10-11,14-15H2,1-5H3
InChIKeyVVXKAUIJNSYWIK-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.94
Rot. Bonds5

About tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate (PubChem CID 130274876) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
PubChem CID130274876
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Nametert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
SMILESCOC(=O)C(C)C(c1ccc2c(c1)OC(C1CN(C(=O)OC(C)(C)C)C1)CCC2)C1CC1
InChIInChI=1S/C26H37NO5/c1-16(24(28)30-5)23(18-10-11-18)19-12-9-17-7-6-8-21(31-22(17)13-19)20-14-27(15-20)25(29)32-26(2,3)4/h9,12-13,16,18,20-21,23H,6-8,10-11,14-15H2,1-5H3
InChIKeyVVXKAUIJNSYWIK-UHFFFAOYSA-N
XLogP4.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
(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
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
tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
CID 123611106
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-spiro[3,4-dihydrochromene-2,4'-piperidine]-7-ylpropanoate
CID 146224999
CID 146225264
CID 146225264
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
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 (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118865431
methyl 3-[(3S)-3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118623122
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate is COC(=O)C(C)C(c1ccc2c(c1)OC(C1CN(C(=O)OC(C)(C)C)C1)CCC2)C1CC1.
What is the InChIKey of tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate?
The InChIKey is VVXKAUIJNSYWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5/c1-16(24(28)30-5)23(18-10-11-18)19-12-9-17-7-6-8-21(31-22(17)13-19)20-14-27(15-20)25(29)32-26(2,3)4/h9,12-13,16,18,20-21,23H,6-8,10-11,14-15H2,1-5H3.
What are the key properties of tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate has a molecular weight of 443.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 130274876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).