methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate

C15H19NO3 — CID 115100069

IUPACmethyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC1(CCCC1)CO2
InChIInChI=1S/C15H19NO3/c1-18-14(17)11-4-5-13-12(8-11)16-9-15(10-19-13)6-2-3-7-15/h4-5,8,16H,2-3,6-7,9-10H2,1H3
InChIKeyGUTXQXCYCUKSLY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.84
Rot. Bonds1

About methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate

methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate (PubChem CID 115100069) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate.

Molecular Properties

Compound Namemethyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
PubChem CID115100069
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namemethyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC1(CCCC1)CO2
InChIInChI=1S/C15H19NO3/c1-18-14(17)11-4-5-13-12(8-11)16-9-15(10-19-13)6-2-3-7-15/h4-5,8,16H,2-3,6-7,9-10H2,1H3
InChIKeyGUTXQXCYCUKSLY-UHFFFAOYSA-N
XLogP2.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166666045
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-carboxylate
CID 115099967
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098955
8-methoxyspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclohexane]
CID 115099862
methyl 3,3-dimethyl-2H-1-benzofuran-5-carboxylate
CID 118098434
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 4-oxospiro[3H-chromene-2,1'-cyclopentane]-6-carboxylate
CID 58407044
methyl 2-(1-hydroxycyclopentyl)-1H-indole-5-carboxylate
CID 86068017
dimethyl 5,6-dihydrobenzo[b][1,4]benzoxazepine-3,10-dicarboxylate
CID 143559623

Frequently Asked Questions

What is the IUPAC name of methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate?
The IUPAC name of methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate (CID 115100069) is methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate.
What is the SMILES notation for methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate?
The canonical SMILES for methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate is COC(=O)c1ccc2c(c1)NCC1(CCCC1)CO2.
What is the InChIKey of methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate?
The InChIKey is GUTXQXCYCUKSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-18-14(17)11-4-5-13-12(8-11)16-9-15(10-19-13)6-2-3-7-15/h4-5,8,16H,2-3,6-7,9-10H2,1H3.
What are the key properties of methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate?
methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl spiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopentane]-7-carboxylate is sourced from PubChem (CID 115100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).