methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate

C19H22N2O5S — CID 120766889

IUPACmethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C19H22N2O5S/c1-25-17-10-14(19(22)26-2)8-9-18(17)27(23,24)21-11-15(16(20)12-21)13-6-4-3-5-7-13/h3-10,15-16H,11-12,20H2,1-2H3/t15-,16+/m0/s1
InChIKeyFUZNWLNQTNGFLU-JKSUJKDBSA-N
MW390.46 g/mol
LogP1.60
Rot. Bonds5

About methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate (PubChem CID 120766889) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
PubChem CID120766889
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(OC)c1
InChIInChI=1S/C19H22N2O5S/c1-25-17-10-14(19(22)26-2)8-9-18(17)27(23,24)21-11-15(16(20)12-21)13-6-4-3-5-7-13/h3-10,15-16H,11-12,20H2,1-2H3/t15-,16+/m0/s1
InChIKeyFUZNWLNQTNGFLU-JKSUJKDBSA-N
XLogP1.60
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate 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

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120767147
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylthiophene-2-carboxylate
CID 120767141
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
CID 120766960
(3S,4R)-1-[2-(2-methoxyethoxy)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766564
(3S,4R)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767196
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
(3S,4R)-1-(2-chloro-5-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766856
(3S,4R)-1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406705
(3S,4R)-1-[2-(methoxymethyl)phenyl]sulfonyl-4-phenylpyrrolidin-3-amine
CID 120766979
(3S,4R)-1-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate?
The IUPAC name of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate (CID 120766889) is methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate is COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c(OC)c1.
What is the InChIKey of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate?
The InChIKey is FUZNWLNQTNGFLU-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-25-17-10-14(19(22)26-2)8-9-18(17)27(23,24)21-11-15(16(20)12-21)13-6-4-3-5-7-13/h3-10,15-16H,11-12,20H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate?
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate has a molecular weight of 390.46 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate is sourced from PubChem (CID 120766889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).