1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid

C17H26N2O5 — CID 154745016

IUPAC1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1(C)CC2CCC1O2
InChIInChI=1S/C17H26N2O5/c1-17(9-12-3-4-13(17)24-12)16(23)18(2)10-14(20)19-7-5-11(6-8-19)15(21)22/h11-13H,3-10H2,1-2H3,(H,21,22)
InChIKeyRRBBOLNSNLXKOY-UHFFFAOYSA-N
MW338.40 g/mol
LogP0.73
Rot. Bonds4

About 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid

1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid (PubChem CID 154745016) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
PubChem CID154745016
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Name1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
SMILESCN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1(C)CC2CCC1O2
InChIInChI=1S/C17H26N2O5/c1-17(9-12-3-4-13(17)24-12)16(23)18(2)10-14(20)19-7-5-11(6-8-19)15(21)22/h11-13H,3-10H2,1-2H3,(H,21,22)
InChIKeyRRBBOLNSNLXKOY-UHFFFAOYSA-N
XLogP0.73
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid (CID 154745016) is 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid is CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)C1(C)CC2CCC1O2.
What is the InChIKey of 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
The InChIKey is RRBBOLNSNLXKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-17(9-12-3-4-13(17)24-12)16(23)18(2)10-14(20)19-7-5-11(6-8-19)15(21)22/h11-13H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid?
1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid has a molecular weight of 338.40 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl-(2-methyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl)amino]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 154745016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).