[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

C12H23N3O2 — CID 68578125

IUPAC[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCCN2CCO)CC1
InChIInChI=1S/C12H23N3O2/c1-13-5-7-15(8-6-13)12(17)11-3-2-4-14(11)9-10-16/h11,16H,2-10H2,1H3/t11-/m0/s1
InChIKeyZYSBMSYYRLKAPU-NSHDSACASA-N
MW241.33 g/mol
LogP-0.78
Rot. Bonds3

About [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 68578125) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID68578125
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2CCCN2CCO)CC1
InChIInChI=1S/C12H23N3O2/c1-13-5-7-15(8-6-13)12(17)11-3-2-4-14(11)9-10-16/h11,16H,2-10H2,1H3/t11-/m0/s1
InChIKeyZYSBMSYYRLKAPU-NSHDSACASA-N
XLogP-0.78
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 68578125) is [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2CCCN2CCO)CC1.
What is the InChIKey of [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZYSBMSYYRLKAPU-NSHDSACASA-N. The full InChI is InChI=1S/C12H23N3O2/c1-13-5-7-15(8-6-13)12(17)11-3-2-4-14(11)9-10-16/h11,16H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 241.33 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 68578125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).