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

C19H29N3O2 — CID 97470882

IUPAC1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H29N3O2/c1-20-10-12-21(13-11-20)17-8-9-22(19(23)15-24-2)18(17)14-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyCXDHNZCYELUULS-MSOLQXFVSA-N
MW331.46 g/mol
LogP1.09
Rot. Bonds5

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

1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (PubChem CID 97470882) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
PubChem CID97470882
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H29N3O2/c1-20-10-12-21(13-11-20)17-8-9-22(19(23)15-24-2)18(17)14-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18+/m1/s1
InChIKeyCXDHNZCYELUULS-MSOLQXFVSA-N
XLogP1.09
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone (CID 97470882) is 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone is COCC(=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]-2-methoxyethanone?
The InChIKey is CXDHNZCYELUULS-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20-10-12-21(13-11-20)17-8-9-22(19(23)15-24-2)18(17)14-16-6-4-3-5-7-16/h3-7,17-18H,8-15H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone?
1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-methoxyethanone has a molecular weight of 331.46 g/mol, XLogP of 1.09, 5 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]-2-methoxyethanone is sourced from PubChem (CID 97470882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).