3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane

C16H25NO5S — CID 173127840

IUPAC3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
SMILESCC(C)C.Cc1ccc(S(=O)(=O)OC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C12H15NO5S.C4H10/c1-9-2-4-11(5-3-9)19(16,17)18-10-6-7-13(8-10)12(14)15;1-4(2)3/h2-5,10H,6-8H2,1H3,(H,14,15);4H,1-3H3
InChIKeyKVORAUXRDYTIPV-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.11
Rot. Bonds3

About 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane

3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane (PubChem CID 173127840) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
PubChem CID173127840
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
SMILESCC(C)C.Cc1ccc(S(=O)(=O)OC2CCN(C(=O)O)C2)cc1
InChIInChI=1S/C12H15NO5S.C4H10/c1-9-2-4-11(5-3-9)19(16,17)18-10-6-7-13(8-10)12(14)15;1-4(2)3/h2-5,10H,6-8H2,1H3,(H,14,15);4H,1-3H3
InChIKeyKVORAUXRDYTIPV-UHFFFAOYSA-N
XLogP3.11
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
(1-prop-2-enoylpiperidin-4-yl) 4-methylbenzenesulfonate
CID 90303703
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
6-(4-methylphenyl)sulfonyloxy-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 146346588
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
[(3R)-1-[(1R)-1-phenylethyl]piperidin-3-yl] 4-methylbenzenesulfonate
CID 102227669
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane?
The IUPAC name of 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane (CID 173127840) is 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane.
What is the SMILES notation for 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane?
The canonical SMILES for 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane is CC(C)C.Cc1ccc(S(=O)(=O)OC2CCN(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane?
The InChIKey is KVORAUXRDYTIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S.C4H10/c1-9-2-4-11(5-3-9)19(16,17)18-10-6-7-13(8-10)12(14)15;1-4(2)3/h2-5,10H,6-8H2,1H3,(H,14,15);4H,1-3H3.
What are the key properties of 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane?
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane has a molecular weight of 343.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane is sourced from PubChem (CID 173127840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).