(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate

C12H16N2O4S — CID 142325530

IUPAC(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(OC(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)11-4-2-10(3-5-11)18-12(15)14-7-6-9(13)8-14/h2-5,9H,6-8,13H2,1H3/t9-/m1/s1
InChIKeyLSYQHJXHXCOEPO-SECBINFHSA-N
MW284.34 g/mol
LogP0.62
Rot. Bonds2

About (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate

(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate (PubChem CID 142325530) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
PubChem CID142325530
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(OC(=O)N2CC[C@@H](N)C2)cc1
InChIInChI=1S/C12H16N2O4S/c1-19(16,17)11-4-2-10(3-5-11)18-12(15)14-7-6-9(13)8-14/h2-5,9H,6-8,13H2,1H3/t9-/m1/s1
InChIKeyLSYQHJXHXCOEPO-SECBINFHSA-N
XLogP0.62
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

phenyl 3-aminopyrrolidine-1-carboxylate
CID 62067214
(4-ethoxyphenyl) 3-aminopyrrolidine-1-carboxylate
CID 116819452
[4-[4-(hydroxymethyl)phenoxy]phenyl] (3R)-3-aminopyrrolidine-1-carboxylate
CID 142325528
(3-aminopyrrolidin-1-yl)-(5-methylsulfonyl-2-pyridinyl)methanone
CID 123879971
(4-ethoxyphenyl) 4-aminopiperidine-1-carboxylate
CID 116819285
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 119409417
4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylic acid
CID 67183247
phenyl 3-(4-aminopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 80552619
tert-butyl 4-[(3R)-3-(4-methylsulfonylphenoxy)butyl]piperidine-1-carboxylate
CID 67184502
(4-ethylphenyl) 3-aminoazetidine-1-carboxylate
CID 83822345

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate?
The IUPAC name of (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate (CID 142325530) is (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate?
The canonical SMILES for (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate is CS(=O)(=O)c1ccc(OC(=O)N2CC[C@@H](N)C2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate?
The InChIKey is LSYQHJXHXCOEPO-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-19(16,17)11-4-2-10(3-5-11)18-12(15)14-7-6-9(13)8-14/h2-5,9H,6-8,13H2,1H3/t9-/m1/s1.
What are the key properties of (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate?
(4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate has a molecular weight of 284.34 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl) (3R)-3-aminopyrrolidine-1-carboxylate is sourced from PubChem (CID 142325530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).