3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

C20H28N2O5 — CID 70717427

IUPAC3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CCC3(CC1)[C@H](O)C[C@@H]3OCCN)C(=O)CCC2
InChIInChI=1S/C20H28N2O5/c1-12-17(18-13(23)3-2-4-14(18)27-12)19(25)22-8-5-20(6-9-22)15(24)11-16(20)26-10-7-21/h15-16,24H,2-11,21H2,1H3/t15-,16+/m1/s1
InChIKeyMQZGXCRFSNZNLY-CVEARBPZSA-N
MW376.45 g/mol
LogP1.44
Rot. Bonds4

About 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one

3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (PubChem CID 70717427) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.

Molecular Properties

Compound Name3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
PubChem CID70717427
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
SMILESCc1oc2c(c1C(=O)N1CCC3(CC1)[C@H](O)C[C@@H]3OCCN)C(=O)CCC2
InChIInChI=1S/C20H28N2O5/c1-12-17(18-13(23)3-2-4-14(18)27-12)19(25)22-8-5-20(6-9-22)15(24)11-16(20)26-10-7-21/h15-16,24H,2-11,21H2,1H3/t15-,16+/m1/s1
InChIKeyMQZGXCRFSNZNLY-CVEARBPZSA-N
XLogP1.44
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The IUPAC name of 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one (CID 70717427) is 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one.
What is the SMILES notation for 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The canonical SMILES for 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is Cc1oc2c(c1C(=O)N1CCC3(CC1)[C@H](O)C[C@@H]3OCCN)C(=O)CCC2.
What is the InChIKey of 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
The InChIKey is MQZGXCRFSNZNLY-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-12-17(18-13(23)3-2-4-14(18)27-12)19(25)22-8-5-20(6-9-22)15(24)11-16(20)26-10-7-21/h15-16,24H,2-11,21H2,1H3/t15-,16+/m1/s1.
What are the key properties of 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one?
3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one has a molecular weight of 376.45 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-(2-aminoethoxy)-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one is sourced from PubChem (CID 70717427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).