(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid

C18H27NO5S — CID 87389318

IUPAC(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(C)C(C(C)(C)C)CCN2C(=O)O)cc1
InChIInChI=1S/C18H27NO5S/c1-13-6-8-14(9-7-13)25(22,23)24-12-18(5)15(17(2,3)4)10-11-19(18)16(20)21/h6-9,15H,10-12H2,1-5H3,(H,20,21)/t15?,18-/m0/s1
InChIKeyJCGHICPNGKBFCV-PKHIMPSTSA-N
MW369.48 g/mol
LogP3.51
Rot. Bonds4

About (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid

(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 87389318) has the molecular formula C18H27NO5S and a molecular weight of 369.48 g/mol. Its IUPAC name is (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID87389318
Molecular FormulaC18H27NO5S
Molecular Weight369.48 g/mol
Exact Mass369.16
IUPAC Name(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@]2(C)C(C(C)(C)C)CCN2C(=O)O)cc1
InChIInChI=1S/C18H27NO5S/c1-13-6-8-14(9-7-13)25(22,23)24-12-18(5)15(17(2,3)4)10-11-19(18)16(20)21/h6-9,15H,10-12H2,1-5H3,(H,20,21)/t15?,18-/m0/s1
InChIKeyJCGHICPNGKBFCV-PKHIMPSTSA-N
XLogP3.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.51
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

3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437
(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
CID 87064750
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethyl 4-methylbenzenesulfonate
CID 150803430
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
CID 175389009
tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171593022

Frequently Asked Questions

What is the IUPAC name of (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid (CID 87389318) is (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC[C@@]2(C)C(C(C)(C)C)CCN2C(=O)O)cc1.
What is the InChIKey of (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JCGHICPNGKBFCV-PKHIMPSTSA-N. The full InChI is InChI=1S/C18H27NO5S/c1-13-6-8-14(9-7-13)25(22,23)24-12-18(5)15(17(2,3)4)10-11-19(18)16(20)21/h6-9,15H,10-12H2,1-5H3,(H,20,21)/t15?,18-/m0/s1.
What are the key properties of (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid?
(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 369.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87389318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).