1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one

C20H31N3O2 — CID 97470883

IUPAC1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-21-11-13-22(14-12-21)18-8-10-23(20(24)9-15-25-2)19(18)16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3/t18-,19+/m1/s1
InChIKeyOMNCDHVNQYSATK-MOPGFXCFSA-N
MW345.49 g/mol
LogP1.48
Rot. Bonds6

About 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one

1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 97470883) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID97470883
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H31N3O2/c1-21-11-13-22(14-12-21)18-8-10-23(20(24)9-15-25-2)19(18)16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3/t18-,19+/m1/s1
InChIKeyOMNCDHVNQYSATK-MOPGFXCFSA-N
XLogP1.48
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one (CID 97470883) is 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is OMNCDHVNQYSATK-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-21-11-13-22(14-12-21)18-8-10-23(20(24)9-15-25-2)19(18)16-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 345.49 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97470883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).