3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one

C20H29NO4 — CID 170512638

IUPAC3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1CC(CO)C2
InChIInChI=1S/C20H29NO4/c1-12(2)4-7-17-8-13(3)18(20(24)25-17)19(23)21-15-5-6-16(21)10-14(9-15)11-22/h8,12,14-16,22H,4-7,9-11H2,1-3H3/t14?,15-,16+
InChIKeyWTIAFFSDOXFYBF-MQVJKMGUSA-N
MW347.46 g/mol
LogP2.91
Rot. Bonds5

About 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one

3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one (PubChem CID 170512638) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one.

Molecular Properties

Compound Name3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
PubChem CID170512638
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one
SMILESCc1cc(CCC(C)C)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1CC(CO)C2
InChIInChI=1S/C20H29NO4/c1-12(2)4-7-17-8-13(3)18(20(24)25-17)19(23)21-15-5-6-16(21)10-14(9-15)11-22/h8,12,14-16,22H,4-7,9-11H2,1-3H3/t14?,15-,16+
InChIKeyWTIAFFSDOXFYBF-MQVJKMGUSA-N
XLogP2.91
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The IUPAC name of 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one (CID 170512638) is 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one.
What is the SMILES notation for 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The canonical SMILES for 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one is Cc1cc(CCC(C)C)oc(=O)c1C(=O)N1[C@@H]2CC[C@H]1CC(CO)C2.
What is the InChIKey of 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
The InChIKey is WTIAFFSDOXFYBF-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H29NO4/c1-12(2)4-7-17-8-13(3)18(20(24)25-17)19(23)21-15-5-6-16(21)10-14(9-15)11-22/h8,12,14-16,22H,4-7,9-11H2,1-3H3/t14?,15-,16+.
What are the key properties of 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one?
3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one has a molecular weight of 347.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-4-methyl-6-(3-methylbutyl)pyran-2-one is sourced from PubChem (CID 170512638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).