(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

C17H27N3O3 — CID 95348972

IUPAC(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OC[C@@H]1CCCCO1)C(=O)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C17H27N3O3/c1-14(23-13-16-7-2-3-11-22-16)17(21)20-10-4-6-15(20)12-19-9-5-8-18-19/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3/t14-,15-,16-/m0/s1
InChIKeyMOTWKYZFQSHRME-JYJNAYRXSA-N
MW321.42 g/mol
LogP1.85
Rot. Bonds6

About (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one

(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 95348972) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID95348972
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESC[C@H](OC[C@@H]1CCCCO1)C(=O)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C17H27N3O3/c1-14(23-13-16-7-2-3-11-22-16)17(21)20-10-4-6-15(20)12-19-9-5-8-18-19/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3/t14-,15-,16-/m0/s1
InChIKeyMOTWKYZFQSHRME-JYJNAYRXSA-N
XLogP1.85
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 129448790
(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915
(2S)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 129427663
(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
CID 129448774
(2S)-2-methylsulfonyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95603761
(2S)-2-[[(2R)-oxan-2-yl]methoxy]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 100865014
1-[2-(hydroxymethyl)piperazin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
CID 167981032
3-[(2S)-1-oxo-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]oxybenzonitrile
CID 95978231
(2S)-2-imidazol-1-yl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95354634
(2R)-N-[[(2S)-oxolan-2-yl]methyl]-2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propanamide
CID 95979166
(2R)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95603680
(2R)-2-methoxy-2-phenyl-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603784

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 95348972) is (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is C[C@H](OC[C@@H]1CCCCO1)C(=O)N1CCC[C@H]1Cn1cccn1.
What is the InChIKey of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is MOTWKYZFQSHRME-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-14(23-13-16-7-2-3-11-22-16)17(21)20-10-4-6-15(20)12-19-9-5-8-18-19/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 321.42 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95348972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).