2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one

C17H32N2O — CID 164630477

IUPAC2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one
SMILESCC(C)CC(C)(C)C(=O)N1CCC([C@H]2CCNC2)CC1
InChIInChI=1S/C17H32N2O/c1-13(2)11-17(3,4)16(20)19-9-6-14(7-10-19)15-5-8-18-12-15/h13-15,18H,5-12H2,1-4H3/t15-/m0/s1
InChIKeyUFBZMQDKLZKYHU-HNNXBMFYSA-N
MW280.46 g/mol
LogP2.91
Rot. Bonds4

About 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one

2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one (PubChem CID 164630477) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one.

Molecular Properties

Compound Name2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one
PubChem CID164630477
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one
SMILESCC(C)CC(C)(C)C(=O)N1CCC([C@H]2CCNC2)CC1
InChIInChI=1S/C17H32N2O/c1-13(2)11-17(3,4)16(20)19-9-6-14(7-10-19)15-5-8-18-12-15/h13-15,18H,5-12H2,1-4H3/t15-/m0/s1
InChIKeyUFBZMQDKLZKYHU-HNNXBMFYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one?
The IUPAC name of 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one (CID 164630477) is 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one.
What is the SMILES notation for 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one?
The canonical SMILES for 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one is CC(C)CC(C)(C)C(=O)N1CCC([C@H]2CCNC2)CC1.
What is the InChIKey of 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one?
The InChIKey is UFBZMQDKLZKYHU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-13(2)11-17(3,4)16(20)19-9-6-14(7-10-19)15-5-8-18-12-15/h13-15,18H,5-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one?
2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one has a molecular weight of 280.46 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1-[4-[(3R)-pyrrolidin-3-yl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 164630477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).