3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid

C16H27NO3 — CID 62963837

IUPAC3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H27NO3/c1-10(8-14(19)20)7-13(18)17-12-9-11-5-6-16(12,4)15(11,2)3/h10-12H,5-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyAFGWKEDELYMZPB-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.82
Rot. Bonds5

About 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid

3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid (PubChem CID 62963837) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid
PubChem CID62963837
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C16H27NO3/c1-10(8-14(19)20)7-13(18)17-12-9-11-5-6-16(12,4)15(11,2)3/h10-12H,5-9H2,1-4H3,(H,17,18)(H,19,20)
InChIKeyAFGWKEDELYMZPB-UHFFFAOYSA-N
XLogP2.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid (CID 62963837) is 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid is CC(CC(=O)O)CC(=O)NC1CC2CCC1(C)C2(C)C.
What is the InChIKey of 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid?
The InChIKey is AFGWKEDELYMZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-10(8-14(19)20)7-13(18)17-12-9-11-5-6-16(12,4)15(11,2)3/h10-12H,5-9H2,1-4H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid?
3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid has a molecular weight of 281.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentanoic acid is sourced from PubChem (CID 62963837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).