9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid

C17H27NO4 — CID 141185501

IUPAC9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CCCC2CC(C(=O)O)C3)CC1CO
InChIInChI=1S/C17H27NO4/c1-17(2)13(9-19)8-18(16(17)22)14-10-4-3-5-11(14)7-12(6-10)15(20)21/h10-14,19H,3-9H2,1-2H3,(H,20,21)
InChIKeySZJFAZBBQZCLJI-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.74
Rot. Bonds3

About 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid

9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 141185501) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID141185501
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC1(C)C(=O)N(C2C3CCCC2CC(C(=O)O)C3)CC1CO
InChIInChI=1S/C17H27NO4/c1-17(2)13(9-19)8-18(16(17)22)14-10-4-3-5-11(14)7-12(6-10)15(20)21/h10-14,19H,3-9H2,1-2H3,(H,20,21)
InChIKeySZJFAZBBQZCLJI-UHFFFAOYSA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid (CID 141185501) is 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid is CC1(C)C(=O)N(C2C3CCCC2CC(C(=O)O)C3)CC1CO.
What is the InChIKey of 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is SZJFAZBBQZCLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2)13(9-19)8-18(16(17)22)14-10-4-3-5-11(14)7-12(6-10)15(20)21/h10-14,19H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid?
9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(hydroxymethyl)-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 141185501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).