(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one

C19H31N3O3 — CID 129448774

IUPAC(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](OC[C@H]2CCCO2)C(C)C)c1
InChIInChI=1S/C19H31N3O3/c1-14(2)18(25-13-17-7-5-9-24-17)19(23)22-8-4-6-16(22)12-21-11-15(3)10-20-21/h10-11,14,16-18H,4-9,12-13H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyDWUFAFHLCXAABC-KSZLIROESA-N
MW349.48 g/mol
LogP2.40
Rot. Bonds7

About (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one

(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one (PubChem CID 129448774) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
PubChem CID129448774
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](OC[C@H]2CCCO2)C(C)C)c1
InChIInChI=1S/C19H31N3O3/c1-14(2)18(25-13-17-7-5-9-24-17)19(23)22-8-4-6-16(22)12-21-11-15(3)10-20-21/h10-11,14,16-18H,4-9,12-13H2,1-3H3/t16-,17+,18-/m0/s1
InChIKeyDWUFAFHLCXAABC-KSZLIROESA-N
XLogP2.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one with MolForge

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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
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95605673
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 129370169
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95316152
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 95348972
(2S)-3-methyl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)butan-1-one
CID 95603282
(2S)-2-imidazol-1-yl-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 95603290
(3-methyl-5-propan-2-yl-1,2-oxazol-4-yl)-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95352842
(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95349872
(4-methyloxan-4-yl)-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 154747951
(2R)-2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 98765633

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one?
The IUPAC name of (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) is (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one.
What is the SMILES notation for (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one?
The canonical SMILES for (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one is Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](OC[C@H]2CCCO2)C(C)C)c1.
What is the InChIKey of (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one?
The InChIKey is DWUFAFHLCXAABC-KSZLIROESA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14(2)18(25-13-17-7-5-9-24-17)19(23)22-8-4-6-16(22)12-21-11-15(3)10-20-21/h10-11,14,16-18H,4-9,12-13H2,1-3H3/t16-,17+,18-/m0/s1.
What are the key properties of (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one?
(2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one has a molecular weight of 349.48 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]butan-1-one is sourced from PubChem (CID 129448774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).