[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone

C15H29N3O2 — CID 125017542

IUPAC[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone
SMILESCN(C)C[C@@]1(O)CCN(C(=O)[C@@]2(C)CCCCN2C)C1
InChIInChI=1S/C15H29N3O2/c1-14(7-5-6-9-17(14)4)13(19)18-10-8-15(20,12-18)11-16(2)3/h20H,5-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyXICQKKIWHGZFEN-CABCVRRESA-N
MW283.42 g/mol
LogP0.39
Rot. Bonds3

About [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone

[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone (PubChem CID 125017542) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone
PubChem CID125017542
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone
SMILESCN(C)C[C@@]1(O)CCN(C(=O)[C@@]2(C)CCCCN2C)C1
InChIInChI=1S/C15H29N3O2/c1-14(7-5-6-9-17(14)4)13(19)18-10-8-15(20,12-18)11-16(2)3/h20H,5-12H2,1-4H3/t14-,15+/m1/s1
InChIKeyXICQKKIWHGZFEN-CABCVRRESA-N
XLogP0.39
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone?
The IUPAC name of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone (CID 125017542) is [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone?
The canonical SMILES for [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone is CN(C)C[C@@]1(O)CCN(C(=O)[C@@]2(C)CCCCN2C)C1.
What is the InChIKey of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone?
The InChIKey is XICQKKIWHGZFEN-CABCVRRESA-N. The full InChI is InChI=1S/C15H29N3O2/c1-14(7-5-6-9-17(14)4)13(19)18-10-8-15(20,12-18)11-16(2)3/h20H,5-12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone?
[(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone has a molecular weight of 283.42 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[(2R)-1,2-dimethylpiperidin-2-yl]methanone is sourced from PubChem (CID 125017542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).