methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate

C16H19FN4O2 — CID 94810663

IUPACmethyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCC[C@@H]2Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O2/c1-23-16(22)15-18-10-21(19-15)11-20-8-2-3-14(20)9-12-4-6-13(17)7-5-12/h4-7,10,14H,2-3,8-9,11H2,1H3/t14-/m1/s1
InChIKeyMZVZNMZAIPCGKX-CQSZACIVSA-N
MW318.35 g/mol
LogP1.87
Rot. Bonds5

About methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate

methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate (PubChem CID 94810663) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
PubChem CID94810663
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Namemethyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1ncn(CN2CCC[C@@H]2Cc2ccc(F)cc2)n1
InChIInChI=1S/C16H19FN4O2/c1-23-16(22)15-18-10-21(19-15)11-20-8-2-3-14(20)9-12-4-6-13(17)7-5-12/h4-7,10,14H,2-3,8-9,11H2,1H3/t14-/m1/s1
InChIKeyMZVZNMZAIPCGKX-CQSZACIVSA-N
XLogP1.87
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate (CID 94810663) is methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate is COC(=O)c1ncn(CN2CCC[C@@H]2Cc2ccc(F)cc2)n1.
What is the InChIKey of methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
The InChIKey is MZVZNMZAIPCGKX-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-23-16(22)15-18-10-21(19-15)11-20-8-2-3-14(20)9-12-4-6-13(17)7-5-12/h4-7,10,14H,2-3,8-9,11H2,1H3/t14-/m1/s1.
What are the key properties of methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate?
methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2R)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 94810663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).