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

C19H28N2O3 — CID 97470879

IUPAC1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-23-12-8-19(22)21-9-7-17(20-10-13-24-14-11-20)18(21)15-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t17-,18+/m1/s1
InChIKeyIOOCRAYJLHRSQS-MSOLQXFVSA-N
MW332.44 g/mol
LogP1.57
Rot. Bonds6

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

1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 97470879) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one
PubChem CID97470879
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H28N2O3/c1-23-12-8-19(22)21-9-7-17(20-10-13-24-14-11-20)18(21)15-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t17-,18+/m1/s1
InChIKeyIOOCRAYJLHRSQS-MSOLQXFVSA-N
XLogP1.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 51.57
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-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one (CID 97470879) is 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is IOOCRAYJLHRSQS-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-12-8-19(22)21-9-7-17(20-10-13-24-14-11-20)18(21)15-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one?
1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 332.44 g/mol, XLogP of 1.57, 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-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 97470879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).