1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one

C20H31N3O2 — CID 97329232

IUPAC1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)C1
InChIInChI=1S/C20H31N3O2/c1-3-19(24)23-10-9-18(15-23)21-16(2)20(17-7-5-4-6-8-17)22-11-13-25-14-12-22/h4-8,16,18,20-21H,3,9-15H2,1-2H3/t16-,18+,20+/m1/s1
InChIKeyJHKXMGHWLUCWGV-KPFFTGBYSA-N
MW345.49 g/mol
LogP2.05
Rot. Bonds6

About 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 97329232) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID97329232
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)C1
InChIInChI=1S/C20H31N3O2/c1-3-19(24)23-10-9-18(15-23)21-16(2)20(17-7-5-4-6-8-17)22-11-13-25-14-12-22/h4-8,16,18,20-21H,3,9-15H2,1-2H3/t16-,18+,20+/m1/s1
InChIKeyJHKXMGHWLUCWGV-KPFFTGBYSA-N
XLogP2.05
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 97329232) is 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](N[C@H](C)[C@@H](c2ccccc2)N2CCOCC2)C1.
What is the InChIKey of 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is JHKXMGHWLUCWGV-KPFFTGBYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-19(24)23-10-9-18(15-23)21-16(2)20(17-7-5-4-6-8-17)22-11-13-25-14-12-22/h4-8,16,18,20-21H,3,9-15H2,1-2H3/t16-,18+,20+/m1/s1.
What are the key properties of 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 345.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 97329232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).