(2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

C16H28N2O3 — CID 129425408

IUPAC(2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OCC1CC1)C(=O)N1C[C@@H](N2CCOCC2)[C@@H](C)C1
InChIInChI=1S/C16H28N2O3/c1-12-9-18(10-15(12)17-5-7-20-8-6-17)16(19)13(2)21-11-14-3-4-14/h12-15H,3-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyDGAPLYNHKUSGSO-KCQAQPDRSA-N
MW296.41 g/mol
LogP0.98
Rot. Bonds5

About (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

(2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 129425408) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
PubChem CID129425408
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OCC1CC1)C(=O)N1C[C@@H](N2CCOCC2)[C@@H](C)C1
InChIInChI=1S/C16H28N2O3/c1-12-9-18(10-15(12)17-5-7-20-8-6-17)16(19)13(2)21-11-14-3-4-14/h12-15H,3-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeyDGAPLYNHKUSGSO-KCQAQPDRSA-N
XLogP0.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one (CID 129425408) is (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one is C[C@H](OCC1CC1)C(=O)N1C[C@@H](N2CCOCC2)[C@@H](C)C1.
What is the InChIKey of (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is DGAPLYNHKUSGSO-KCQAQPDRSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12-9-18(10-15(12)17-5-7-20-8-6-17)16(19)13(2)21-11-14-3-4-14/h12-15H,3-11H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one?
(2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 296.41 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethoxy)-1-[(3S,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129425408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).