(1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C24H34N2O3 — CID 66792731

IUPAC(1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C24H34N2O3/c1-21(2,3)17-9-7-8-10-18(17)25-13-15-26(16-14-25)19(27)24-12-11-23(6,20(28)29-24)22(24,4)5/h7-10H,11-16H2,1-6H3/t23-,24+/m0/s1
InChIKeyKLOCNAKDVXUQBL-BJKOFHAPSA-N
MW398.55 g/mol
LogP3.75
Rot. Bonds2

About (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 66792731) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID66792731
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC(C)(C)c1ccccc1N1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C24H34N2O3/c1-21(2,3)17-9-7-8-10-18(17)25-13-15-26(16-14-25)19(27)24-12-11-23(6,20(28)29-24)22(24,4)5/h7-10H,11-16H2,1-6H3/t23-,24+/m0/s1
InChIKeyKLOCNAKDVXUQBL-BJKOFHAPSA-N
XLogP3.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 66792731) is (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC(C)(C)c1ccccc1N1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)CC1.
What is the InChIKey of (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is KLOCNAKDVXUQBL-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-21(2,3)17-9-7-8-10-18(17)25-13-15-26(16-14-25)19(27)24-12-11-23(6,20(28)29-24)22(24,4)5/h7-10H,11-16H2,1-6H3/t23-,24+/m0/s1.
What are the key properties of (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 398.55 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[4-(2-tert-butylphenyl)piperazine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 66792731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).