5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole

C14H20N4O — CID 28872776

IUPAC5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole
SMILESCOC[C@H]1CCN(Cc2ccc3c(c2)nnn3C)C1
InChIInChI=1S/C14H20N4O/c1-17-14-4-3-11(7-13(14)15-16-17)8-18-6-5-12(9-18)10-19-2/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyLSADPVDHHPVLJR-LBPRGKRZSA-N
MW260.34 g/mol
LogP1.44
Rot. Bonds4

About 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole

5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole (PubChem CID 28872776) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole.

Molecular Properties

Compound Name5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole
PubChem CID28872776
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole
SMILESCOC[C@H]1CCN(Cc2ccc3c(c2)nnn3C)C1
InChIInChI=1S/C14H20N4O/c1-17-14-4-3-11(7-13(14)15-16-17)8-18-6-5-12(9-18)10-19-2/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyLSADPVDHHPVLJR-LBPRGKRZSA-N
XLogP1.44
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole?
The IUPAC name of 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole (CID 28872776) is 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole.
What is the SMILES notation for 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole?
The canonical SMILES for 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole is COC[C@H]1CCN(Cc2ccc3c(c2)nnn3C)C1.
What is the InChIKey of 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole?
The InChIKey is LSADPVDHHPVLJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N4O/c1-17-14-4-3-11(7-13(14)15-16-17)8-18-6-5-12(9-18)10-19-2/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole?
5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole has a molecular weight of 260.34 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methyl]-1-methylbenzotriazole is sourced from PubChem (CID 28872776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).