(3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C19H33N3O3 — CID 58635407

IUPAC(3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCNCC2
InChIInChI=1S/C19H33N3O3/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19/h14-16,20,23H,2-13H2,1H3,(H,21,25)/t15-,16-/m0/s1
InChIKeyPXMLKFYDCZDVBK-HOTGVXAUSA-N
MW351.49 g/mol
LogP1.18
Rot. Bonds5

About (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

(3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 58635407) has the molecular formula C19H33N3O3 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name(3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID58635407
Molecular FormulaC19H33N3O3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC Name(3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCNCC2
InChIInChI=1S/C19H33N3O3/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19/h14-16,20,23H,2-13H2,1H3,(H,21,25)/t15-,16-/m0/s1
InChIKeyPXMLKFYDCZDVBK-HOTGVXAUSA-N
XLogP1.18
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 58635407) is (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCNCC2.
What is the InChIKey of (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is PXMLKFYDCZDVBK-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H33N3O3/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19/h14-16,20,23H,2-13H2,1H3,(H,21,25)/t15-,16-/m0/s1.
What are the key properties of (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
(3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 351.49 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-butyl-3-[(S)-cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 58635407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).