2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one

C23H31ClN2O2 — CID 159576597

IUPAC2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1cc(C2CCN(C(=O)C3CC4(CCC(=O)N4)C3)CC2)ccc1Cl
InChIInChI=1S/C23H31ClN2O2/c1-22(2,3)18-12-16(4-5-19(18)24)15-7-10-26(11-8-15)21(28)17-13-23(14-17)9-6-20(27)25-23/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,25,27)
InChIKeyMIMGUQZTSQHMFP-UHFFFAOYSA-N
MW402.97 g/mol
LogP4.40
Rot. Bonds2

About 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one

2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one (PubChem CID 159576597) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one
PubChem CID159576597
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)c1cc(C2CCN(C(=O)C3CC4(CCC(=O)N4)C3)CC2)ccc1Cl
InChIInChI=1S/C23H31ClN2O2/c1-22(2,3)18-12-16(4-5-19(18)24)15-7-10-26(11-8-15)21(28)17-13-23(14-17)9-6-20(27)25-23/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,25,27)
InChIKeyMIMGUQZTSQHMFP-UHFFFAOYSA-N
XLogP4.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one (CID 159576597) is 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one is CC(C)(C)c1cc(C2CCN(C(=O)C3CC4(CCC(=O)N4)C3)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
The InChIKey is MIMGUQZTSQHMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-22(2,3)18-12-16(4-5-19(18)24)15-7-10-26(11-8-15)21(28)17-13-23(14-17)9-6-20(27)25-23/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,25,27).
What are the key properties of 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one?
2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one has a molecular weight of 402.97 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-tert-butyl-4-chlorophenyl)piperidine-1-carbonyl]-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 159576597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).