methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid

C15H22N2O4S — CID 67440171

IUPACmethyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid
SMILESCC(C)S(=O)(=O)c1ccc(N(C)C(=O)O)cc1[C@H]1CCCN1
InChIInChI=1S/C15H22N2O4S/c1-10(2)22(20,21)14-7-6-11(17(3)15(18)19)9-12(14)13-5-4-8-16-13/h6-7,9-10,13,16H,4-5,8H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyVBJFOMYCVWHHOZ-CYBMUJFWSA-N
MW326.42 g/mol
LogP2.41
Rot. Bonds4

About methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid

methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid (PubChem CID 67440171) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid.

Molecular Properties

Compound Namemethyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid
PubChem CID67440171
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid
SMILESCC(C)S(=O)(=O)c1ccc(N(C)C(=O)O)cc1[C@H]1CCCN1
InChIInChI=1S/C15H22N2O4S/c1-10(2)22(20,21)14-7-6-11(17(3)15(18)19)9-12(14)13-5-4-8-16-13/h6-7,9-10,13,16H,4-5,8H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyVBJFOMYCVWHHOZ-CYBMUJFWSA-N
XLogP2.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-propan-2-ylsulfonyl-3-pyrrolidin-2-ylbenzoate
CID 69473161
methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
CID 67666043
2-(5-bromo-2-methylsulfonylphenyl)pyrrolidine
CID 117489419
methyl N-(4-cyclopropylsulfonyl-3-pyrrolidin-2-ylphenyl)carbamate
CID 72539502
N-(2-methylpiperidin-3-yl)-2-propan-2-ylsulfonylbenzamide
CID 120576563
2-(3-methylsulfanyl-4-methylsulfonylphenyl)pyrrolidine
CID 117431655
3-chloro-4-[(2R)-pyrrolidin-2-yl]benzoic acid
CID 66519198
3-pyrrolidin-2-ylpyridine-4-carboxylic acid
CID 55295568
4-fluoro-2-pyrrolidin-2-ylbenzoic acid
CID 66690944
N-methyl-N-phenyl-5-pyrrolidin-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 104970698
2-[(2R)-pyrrolidin-2-yl]benzenethiol
CID 66518323
2-(2-chloro-5-methylsulfonylphenyl)pyrrolidine
CID 117403692

Frequently Asked Questions

What is the IUPAC name of methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid?
The IUPAC name of methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid (CID 67440171) is methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid.
What is the SMILES notation for methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid?
The canonical SMILES for methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid is CC(C)S(=O)(=O)c1ccc(N(C)C(=O)O)cc1[C@H]1CCCN1.
What is the InChIKey of methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid?
The InChIKey is VBJFOMYCVWHHOZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-10(2)22(20,21)14-7-6-11(17(3)15(18)19)9-12(14)13-5-4-8-16-13/h6-7,9-10,13,16H,4-5,8H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid?
methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid has a molecular weight of 326.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-propan-2-ylsulfonyl-3-[(2R)-pyrrolidin-2-yl]phenyl]carbamic acid is sourced from PubChem (CID 67440171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).