methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate

C16H24N2O4S — CID 97002280

IUPACmethyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CN(C)C)c1C
InChIInChI=1S/C16H24N2O4S/c1-12-14(16(19)22-4)8-5-9-15(12)23(20,21)18-10-6-7-13(18)11-17(2)3/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-/m1/s1
InChIKeyKCPGFKIPEWCVEJ-CYBMUJFWSA-N
MW340.45 g/mol
LogP1.50
Rot. Bonds5

About methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate

methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate (PubChem CID 97002280) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
PubChem CID97002280
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Namemethyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CN(C)C)c1C
InChIInChI=1S/C16H24N2O4S/c1-12-14(16(19)22-4)8-5-9-15(12)23(20,21)18-10-6-7-13(18)11-17(2)3/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-/m1/s1
InChIKeyKCPGFKIPEWCVEJ-CYBMUJFWSA-N
XLogP1.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 79028511
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
methyl 2-[2-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119969576
methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119978272
methyl 3-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-2-methylbenzoate;hydrochloride
CID 119990476
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409335
methyl 2-[2-(aminomethyl)-3-methylpiperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119984950
3-[1-(3-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469145
1-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62887801
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate?
The IUPAC name of methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate (CID 97002280) is methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate?
The canonical SMILES for methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCC[C@@H]2CN(C)C)c1C.
What is the InChIKey of methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate?
The InChIKey is KCPGFKIPEWCVEJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-12-14(16(19)22-4)8-5-9-15(12)23(20,21)18-10-6-7-13(18)11-17(2)3/h5,8-9,13H,6-7,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate?
methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate has a molecular weight of 340.45 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylbenzoate is sourced from PubChem (CID 97002280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).