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

C19H22N2O4S — CID 120767147

IUPACmethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O4S/c1-13-8-9-15(19(22)25-2)10-18(13)26(23,24)21-11-16(17(20)12-21)14-6-4-3-5-7-14/h3-10,16-17H,11-12,20H2,1-2H3/t16-,17+/m0/s1
InChIKeyXNQBBIVAZWGNGI-DLBZAZTESA-N
MW374.46 g/mol
LogP1.90
Rot. Bonds4

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

methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate (PubChem CID 120767147) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
PubChem CID120767147
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C19H22N2O4S/c1-13-8-9-15(19(22)25-2)10-18(13)26(23,24)21-11-16(17(20)12-21)14-6-4-3-5-7-14/h3-10,16-17H,11-12,20H2,1-2H3/t16-,17+/m0/s1
InChIKeyXNQBBIVAZWGNGI-DLBZAZTESA-N
XLogP1.90
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methoxybenzoate
CID 120766889
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonylbenzoate
CID 120766596
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
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-(4-bromo-2-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766932
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
(3S,4R)-1-(4-methoxy-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120766926
methyl 4-methyl-3-[3-(methylamino)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963116
(3S,4R)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767198
(3S,4R)-1-(2-bromo-3-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120767178

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
The IUPAC name of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate (CID 120767147) is methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
The canonical SMILES for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate is COC(=O)c1ccc(C)c(S(=O)(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
The InChIKey is XNQBBIVAZWGNGI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-8-9-15(19(22)25-2)10-18(13)26(23,24)21-11-16(17(20)12-21)14-6-4-3-5-7-14/h3-10,16-17H,11-12,20H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate?
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate has a molecular weight of 374.46 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate is sourced from PubChem (CID 120767147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).