1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

C14H25N3O2 — CID 58006759

IUPAC1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1
InChIInChI=1S/C14H25N3O2/c1-4-12-5-6-13(15-12)14(19)16-7-8-17(11(3)18)10(2)9-16/h10,12-13,15H,4-9H2,1-3H3/t10-,12-,13+/m1/s1
InChIKeyKQNFVXKDPXGORR-RTXFEEFZSA-N
MW267.37 g/mol
LogP0.60
Rot. Bonds2

About 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone

1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 58006759) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
PubChem CID58006759
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
SMILESCC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1
InChIInChI=1S/C14H25N3O2/c1-4-12-5-6-13(15-12)14(19)16-7-8-17(11(3)18)10(2)9-16/h10,12-13,15H,4-9H2,1-3H3/t10-,12-,13+/m1/s1
InChIKeyKQNFVXKDPXGORR-RTXFEEFZSA-N
XLogP0.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone (CID 58006759) is 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1.
What is the InChIKey of 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is KQNFVXKDPXGORR-RTXFEEFZSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-4-12-5-6-13(15-12)14(19)16-7-8-17(11(3)18)10(2)9-16/h10,12-13,15H,4-9H2,1-3H3/t10-,12-,13+/m1/s1.
What are the key properties of 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone?
1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 267.37 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 58006759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).