methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate

C19H19NO5 — CID 124736988

IUPACmethyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(C(=O)c1cc3ccccc3c(=O)o1)CC2
InChIInChI=1S/C19H19NO5/c1-24-18(23)14-11-19(14)6-8-20(9-7-19)16(21)15-10-12-4-2-3-5-13(12)17(22)25-15/h2-5,10,14H,6-9,11H2,1H3/t14-/m1/s1
InChIKeyPLYLLSKFHJTQEN-CQSZACIVSA-N
MW341.36 g/mol
LogP2.21
Rot. Bonds2

About methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate

methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate (PubChem CID 124736988) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
PubChem CID124736988
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)[C@H]1CC12CCN(C(=O)c1cc3ccccc3c(=O)o1)CC2
InChIInChI=1S/C19H19NO5/c1-24-18(23)14-11-19(14)6-8-20(9-7-19)16(21)15-10-12-4-2-3-5-13(12)17(22)25-15/h2-5,10,14H,6-9,11H2,1H3/t14-/m1/s1
InChIKeyPLYLLSKFHJTQEN-CQSZACIVSA-N
XLogP2.21
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dimethylmorpholine-4-carbonyl)isochromen-1-one
CID 172882133
3-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]isochromen-1-one
CID 154755476
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]isochromen-1-one
CID 1221111
3-(3-tert-butyl-4-methylpiperazine-1-carbonyl)isochromen-1-one
CID 126820803
3-[3-hydroxy-3-(trifluoromethyl)piperidine-1-carbonyl]isochromen-1-one
CID 136539492
(2R)-6-(4-oxochromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26279470
methyl (2S)-6-(2-benzylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxylate
CID 129356183
3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-methylisochromen-1-one
CID 175651687
6-(1-benzofuran-2-carbonyl)-N-[(6-methyl-2-pyridinyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45241253
6-(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120684556
methyl 6-[4-[methyl(methylsulfonyl)amino]benzoyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 162632182
3-(4-benzylpiperazine-1-carbonyl)-6-fluoroisochromen-1-one
CID 175651883

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate (CID 124736988) is methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate is COC(=O)[C@H]1CC12CCN(C(=O)c1cc3ccccc3c(=O)o1)CC2.
What is the InChIKey of methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate?
The InChIKey is PLYLLSKFHJTQEN-CQSZACIVSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-18(23)14-11-19(14)6-8-20(9-7-19)16(21)15-10-12-4-2-3-5-13(12)17(22)25-15/h2-5,10,14H,6-9,11H2,1H3/t14-/m1/s1.
What are the key properties of methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate?
methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(1-oxoisochromene-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 124736988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).