1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

C16H30N3O2+ — CID 8530584

IUPAC1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)[NH+]2CCC(C(N)=O)CC2)C1
InChIInChI=1S/C16H29N3O2/c1-11-8-12(2)10-19(9-11)16(21)13(3)18-6-4-14(5-7-18)15(17)20/h11-14H,4-10H2,1-3H3,(H2,17,20)/p+1/t11-,12-,13-/m1/s1
InChIKeyDOJXOHRNVNZCMZ-JHJVBQTASA-O
MW296.44 g/mol
LogP-0.34
Rot. Bonds3

About 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide

1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (PubChem CID 8530584) has the molecular formula C16H30N3O2+ and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
PubChem CID8530584
Molecular FormulaC16H30N3O2+
Molecular Weight296.44 g/mol
Exact Mass296.23
IUPAC Name1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)[NH+]2CCC(C(N)=O)CC2)C1
InChIInChI=1S/C16H29N3O2/c1-11-8-12(2)10-19(9-11)16(21)13(3)18-6-4-14(5-7-18)15(17)20/h11-14H,4-10H2,1-3H3,(H2,17,20)/p+1/t11-,12-,13-/m1/s1
InChIKeyDOJXOHRNVNZCMZ-JHJVBQTASA-O
XLogP-0.34
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide (CID 8530584) is 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)[NH+]2CCC(C(N)=O)CC2)C1.
What is the InChIKey of 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
The InChIKey is DOJXOHRNVNZCMZ-JHJVBQTASA-O. The full InChI is InChI=1S/C16H29N3O2/c1-11-8-12(2)10-19(9-11)16(21)13(3)18-6-4-14(5-7-18)15(17)20/h11-14H,4-10H2,1-3H3,(H2,17,20)/p+1/t11-,12-,13-/m1/s1.
What are the key properties of 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide?
1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide has a molecular weight of 296.44 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8530584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).