[(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone

C21H34N2O4 — CID 164631117

IUPAC[(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCn1c(C)cc(C(=O)N2CCC3(CC2)C[C@@H](CCO)CCO3)c1C
InChIInChI=1S/C21H34N2O4/c1-16-14-19(17(2)23(16)10-13-26-3)20(25)22-8-6-21(7-9-22)15-18(4-11-24)5-12-27-21/h14,18,24H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyJXCVAYZOKVSQMP-SFHVURJKSA-N
MW378.51 g/mol
LogP2.54
Rot. Bonds6

About [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone

[(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 164631117) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID164631117
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Name[(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOCCn1c(C)cc(C(=O)N2CCC3(CC2)C[C@@H](CCO)CCO3)c1C
InChIInChI=1S/C21H34N2O4/c1-16-14-19(17(2)23(16)10-13-26-3)20(25)22-8-6-21(7-9-22)15-18(4-11-24)5-12-27-21/h14,18,24H,4-13,15H2,1-3H3/t18-/m0/s1
InChIKeyJXCVAYZOKVSQMP-SFHVURJKSA-N
XLogP2.54
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 164631117) is [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone is COCCn1c(C)cc(C(=O)N2CCC3(CC2)C[C@@H](CCO)CCO3)c1C.
What is the InChIKey of [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is JXCVAYZOKVSQMP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-16-14-19(17(2)23(16)10-13-26-3)20(25)22-8-6-21(7-9-22)15-18(4-11-24)5-12-27-21/h14,18,24H,4-13,15H2,1-3H3/t18-/m0/s1.
What are the key properties of [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone?
[(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 378.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(2-hydroxyethyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 164631117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).