[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone

C21H30N2O3 — CID 97384325

IUPAC[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H30N2O3/c24-21(18-7-12-25-13-8-18)23-9-6-19(22-10-14-26-15-11-22)20(23)16-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2/t19-,20+/m1/s1
InChIKeyLDKNPDMUNHVRMV-UXHICEINSA-N
MW358.48 g/mol
LogP1.96
Rot. Bonds4

About [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone

[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 97384325) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID97384325
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C21H30N2O3/c24-21(18-7-12-25-13-8-18)23-9-6-19(22-10-14-26-15-11-22)20(23)16-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2/t19-,20+/m1/s1
InChIKeyLDKNPDMUNHVRMV-UXHICEINSA-N
XLogP1.96
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 97384325) is [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is LDKNPDMUNHVRMV-UXHICEINSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-21(18-7-12-25-13-8-18)23-9-6-19(22-10-14-26-15-11-22)20(23)16-17-4-2-1-3-5-17/h1-5,18-20H,6-16H2/t19-,20+/m1/s1.
What are the key properties of [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 358.48 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 97384325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).