9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H33N3O3 — CID 72882832

IUPAC9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)(C)n1ccc(C(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1
InChIInChI=1S/C21H33N3O3/c1-20(2,3)24-11-6-17(15-24)19(27)22-12-8-21(9-13-22)7-5-18(26)23(16-21)10-4-14-25/h6,11,15,25H,4-5,7-10,12-14,16H2,1-3H3
InChIKeyDOSLGZMXFKJWGB-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.47
Rot. Bonds4

About 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72882832) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72882832
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCC(C)(C)n1ccc(C(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1
InChIInChI=1S/C21H33N3O3/c1-20(2,3)24-11-6-17(15-24)19(27)22-12-8-21(9-13-22)7-5-18(26)23(16-21)10-4-14-25/h6,11,15,25H,4-5,7-10,12-14,16H2,1-3H3
InChIKeyDOSLGZMXFKJWGB-UHFFFAOYSA-N
XLogP2.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72882832) is 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is CC(C)(C)n1ccc(C(=O)N2CCC3(CCC(=O)N(CCCO)C3)CC2)c1.
What is the InChIKey of 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DOSLGZMXFKJWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-20(2,3)24-11-6-17(15-24)19(27)22-12-8-21(9-13-22)7-5-18(26)23(16-21)10-4-14-25/h6,11,15,25H,4-5,7-10,12-14,16H2,1-3H3.
What are the key properties of 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 375.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-tert-butylpyrrole-3-carbonyl)-2-(3-hydroxypropyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72882832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).