methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate

C20H24N2O4S — CID 120765840

IUPACmethyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)17-9-5-6-15(10-17)14-27(24,25)22-12-18(11-21)19(13-22)16-7-3-2-4-8-16/h2-10,18-19H,11-14,21H2,1H3/t18-,19+/m1/s1
InChIKeyVXQVFYFPCVCRLP-MOPGFXCFSA-N
MW388.49 g/mol
LogP1.98
Rot. Bonds6

About methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate

methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate (PubChem CID 120765840) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
PubChem CID120765840
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H24N2O4S/c1-26-20(23)17-9-5-6-15(10-17)14-27(24,25)22-12-18(11-21)19(13-22)16-7-3-2-4-8-16/h2-10,18-19H,11-14,21H2,1H3/t18-,19+/m1/s1
InChIKeyVXQVFYFPCVCRLP-MOPGFXCFSA-N
XLogP1.98
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

[(3R,4R)-1-[(3-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766211
methyl 3-[[4-(aminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119964023
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 115301822
methyl 3-[(4-aminopiperidin-1-yl)sulfonylmethyl]benzoate
CID 43556348
methyl 3-[[(3R)-3-aminopyrrolidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119962906
1-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 120766000
methyl 3-[[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 62370442
(3S,4R)-1-[(3-methylphenyl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766618
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-N,N-dimethylbenzamide
CID 120766196
[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
methyl 3-[[4-(ethylaminomethyl)piperidin-1-yl]sulfonylmethyl]benzoate;hydrochloride
CID 119990768

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate (CID 120765840) is methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is VXQVFYFPCVCRLP-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-26-20(23)17-9-5-6-15(10-17)14-27(24,25)22-12-18(11-21)19(13-22)16-7-3-2-4-8-16/h2-10,18-19H,11-14,21H2,1H3/t18-,19+/m1/s1.
What are the key properties of methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate?
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 388.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 120765840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).