1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate

C17H24NO4- — CID 7140364

IUPAC1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate
SMILESCC1(C)[C@]2(C(=O)N3CCC(C(=O)[O-])CC3)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C17H25NO4/c1-15(2)16(3)6-7-17(15,10-12(16)19)14(22)18-8-4-11(5-9-18)13(20)21/h11H,4-10H2,1-3H3,(H,20,21)/p-1/t16-,17+/m0/s1
InChIKeyYNEJRSNLPOMFNN-DLBZAZTESA-M
MW306.38 g/mol
LogP0.76
Rot. Bonds2

About 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate

1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate (PubChem CID 7140364) has the molecular formula C17H24NO4- and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate
PubChem CID7140364
Molecular FormulaC17H24NO4-
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Name1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate
SMILESCC1(C)[C@]2(C(=O)N3CCC(C(=O)[O-])CC3)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C17H25NO4/c1-15(2)16(3)6-7-17(15,10-12(16)19)14(22)18-8-4-11(5-9-18)13(20)21/h11H,4-10H2,1-3H3,(H,20,21)/p-1/t16-,17+/m0/s1
InChIKeyYNEJRSNLPOMFNN-DLBZAZTESA-M
XLogP0.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate?
The IUPAC name of 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate (CID 7140364) is 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate is CC1(C)[C@]2(C(=O)N3CCC(C(=O)[O-])CC3)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate?
The InChIKey is YNEJRSNLPOMFNN-DLBZAZTESA-M. The full InChI is InChI=1S/C17H25NO4/c1-15(2)16(3)6-7-17(15,10-12(16)19)14(22)18-8-4-11(5-9-18)13(20)21/h11H,4-10H2,1-3H3,(H,20,21)/p-1/t16-,17+/m0/s1.
What are the key properties of 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate?
1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate has a molecular weight of 306.38 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 7140364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).