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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-4-anilino-1-benzylpyrrolidin-3-ol
CID 59394921
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
N-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]-2-methoxyacetamide
CID 110133026
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-(1-benzyl-4-oxopyrrolidine-3-carbonyl)benzoate
CID 59136239
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544

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).