(2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C18H30N4O2 — CID 100837829

IUPAC(2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H30N4O2/c1-12-10-22(11-16(12)21-6-8-24-9-7-21)18(23)13(2)17-14(3)19-20(5)15(17)4/h12-13,16H,6-11H2,1-5H3/t12-,13-,16-/m0/s1
InChIKeyBDGKSZCHMNIHHR-XEZPLFJOSA-N
MW334.46 g/mol
LogP1.32
Rot. Bonds3

About (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

(2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 100837829) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID100837829
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name(2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1
InChIInChI=1S/C18H30N4O2/c1-12-10-22(11-16(12)21-6-8-24-9-7-21)18(23)13(2)17-14(3)19-20(5)15(17)4/h12-13,16H,6-11H2,1-5H3/t12-,13-,16-/m0/s1
InChIKeyBDGKSZCHMNIHHR-XEZPLFJOSA-N
XLogP1.32
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 100837829) is (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1.
What is the InChIKey of (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is BDGKSZCHMNIHHR-XEZPLFJOSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12-10-22(11-16(12)21-6-8-24-9-7-21)18(23)13(2)17-14(3)19-20(5)15(17)4/h12-13,16H,6-11H2,1-5H3/t12-,13-,16-/m0/s1.
What are the key properties of (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
(2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,4R)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 100837829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).