[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone

C20H30N2O2 — CID 97392059

IUPAC[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC(C)N(C)[C@@H]1CCN(C(=O)[C@H]2CCOC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H30N2O2/c1-15(2)21(3)18-9-11-22(20(23)17-10-12-24-14-17)19(18)13-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14H2,1-3H3/t17-,18+,19-/m0/s1
InChIKeyHUKMMDZKCQJQPT-OTWHNJEPSA-N
MW330.47 g/mol
LogP2.58
Rot. Bonds5

About [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone

[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 97392059) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
PubChem CID97392059
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone
SMILESCC(C)N(C)[C@@H]1CCN(C(=O)[C@H]2CCOC2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H30N2O2/c1-15(2)21(3)18-9-11-22(20(23)17-10-12-24-14-17)19(18)13-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14H2,1-3H3/t17-,18+,19-/m0/s1
InChIKeyHUKMMDZKCQJQPT-OTWHNJEPSA-N
XLogP2.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone (CID 97392059) is [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone is CC(C)N(C)[C@@H]1CCN(C(=O)[C@H]2CCOC2)[C@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
The InChIKey is HUKMMDZKCQJQPT-OTWHNJEPSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-15(2)21(3)18-9-11-22(20(23)17-10-12-24-14-17)19(18)13-16-7-5-4-6-8-16/h4-8,15,17-19H,9-14H2,1-3H3/t17-,18+,19-/m0/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone?
[(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 330.47 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-[methyl(propan-2-yl)amino]pyrrolidin-1-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 97392059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).