[(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone

C16H24FN5O2 — CID 120963317

IUPAC[(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1nnc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1C1CC1
InChIInChI=1S/C16H24FN5O2/c1-11-18-19-15(22(11)13-2-3-13)10-21-9-12(17)8-14(21)16(23)20-4-6-24-7-5-20/h12-14H,2-10H2,1H3/t12-,14+/m1/s1
InChIKeyKUGMRLZRINSZMG-OCCSQVGLSA-N
MW337.40 g/mol
LogP0.69
Rot. Bonds4

About [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 120963317) has the molecular formula C16H24FN5O2 and a molecular weight of 337.40 g/mol. Its IUPAC name is [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID120963317
Molecular FormulaC16H24FN5O2
Molecular Weight337.40 g/mol
Exact Mass337.19
IUPAC Name[(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESCc1nnc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1C1CC1
InChIInChI=1S/C16H24FN5O2/c1-11-18-19-15(22(11)13-2-3-13)10-21-9-12(17)8-14(21)16(23)20-4-6-24-7-5-20/h12-14H,2-10H2,1H3/t12-,14+/m1/s1
InChIKeyKUGMRLZRINSZMG-OCCSQVGLSA-N
XLogP0.69
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 120963317) is [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone is Cc1nnc(CN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)n1C1CC1.
What is the InChIKey of [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is KUGMRLZRINSZMG-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H24FN5O2/c1-11-18-19-15(22(11)13-2-3-13)10-21-9-12(17)8-14(21)16(23)20-4-6-24-7-5-20/h12-14H,2-10H2,1H3/t12-,14+/m1/s1.
What are the key properties of [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 337.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-fluoropyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 120963317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).