[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone

C15H26N4O3 — CID 128983112

IUPAC[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cn(CCC(C)C)nn1
InChIInChI=1S/C15H26N4O3/c1-11(2)5-6-18-9-14(16-17-18)15(20)19-8-13(22-4)7-12(19)10-21-3/h9,11-13H,5-8,10H2,1-4H3/t12-,13+/m0/s1
InChIKeyACIMPADHHAQZIT-QWHCGFSZSA-N
MW310.40 g/mol
LogP1.20
Rot. Bonds7

About [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone

[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (PubChem CID 128983112) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
PubChem CID128983112
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone
SMILESCOC[C@@H]1C[C@@H](OC)CN1C(=O)c1cn(CCC(C)C)nn1
InChIInChI=1S/C15H26N4O3/c1-11(2)5-6-18-9-14(16-17-18)15(20)19-8-13(22-4)7-12(19)10-21-3/h9,11-13H,5-8,10H2,1-4H3/t12-,13+/m0/s1
InChIKeyACIMPADHHAQZIT-QWHCGFSZSA-N
XLogP1.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The IUPAC name of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone (CID 128983112) is [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone.
What is the SMILES notation for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The canonical SMILES for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone is COC[C@@H]1C[C@@H](OC)CN1C(=O)c1cn(CCC(C)C)nn1.
What is the InChIKey of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
The InChIKey is ACIMPADHHAQZIT-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-11(2)5-6-18-9-14(16-17-18)15(20)19-8-13(22-4)7-12(19)10-21-3/h9,11-13H,5-8,10H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone?
[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone has a molecular weight of 310.40 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-[1-(3-methylbutyl)triazol-4-yl]methanone is sourced from PubChem (CID 128983112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).