methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate

C19H22N2O3 — CID 24783887

IUPACmethyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C19H22N2O3/c1-24-19(23)15-7-9-16(10-8-15)20-17-12-21(13-18(17)22)11-14-5-3-2-4-6-14/h2-10,17-18,20,22H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyMICPDHSKROFSLP-QZTJIDSGSA-N
MW326.40 g/mol
LogP2.13
Rot. Bonds5

About methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate

methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate (PubChem CID 24783887) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
PubChem CID24783887
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate
SMILESCOC(=O)c1ccc(N[C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1
InChIInChI=1S/C19H22N2O3/c1-24-19(23)15-7-9-16(10-8-15)20-17-12-21(13-18(17)22)11-14-5-3-2-4-6-14/h2-10,17-18,20,22H,11-13H2,1H3/t17-,18-/m1/s1
InChIKeyMICPDHSKROFSLP-QZTJIDSGSA-N
XLogP2.13
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate?
The IUPAC name of methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate (CID 24783887) is methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate is COC(=O)c1ccc(N[C@@H]2CN(Cc3ccccc3)C[C@H]2O)cc1.
What is the InChIKey of methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate?
The InChIKey is MICPDHSKROFSLP-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-19(23)15-7-9-16(10-8-15)20-17-12-21(13-18(17)22)11-14-5-3-2-4-6-14/h2-10,17-18,20,22H,11-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate?
methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]amino]benzoate is sourced from PubChem (CID 24783887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).