(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

C15H19NO5S — CID 166288062

IUPAC(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2C[C@@H]3CCO[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO5S/c1-11-2-4-12(5-3-11)9-22(19,20)16-8-13-6-7-21-15(13,10-16)14(17)18/h2-5,13H,6-10H2,1H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyAKYKXEJWGWYPDO-DZGCQCFKSA-N
MW325.39 g/mol
LogP1.00
Rot. Bonds4

About (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid

(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (PubChem CID 166288062) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
PubChem CID166288062
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid
SMILESCc1ccc(CS(=O)(=O)N2C[C@@H]3CCO[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C15H19NO5S/c1-11-2-4-12(5-3-11)9-22(19,20)16-8-13-6-7-21-15(13,10-16)14(17)18/h2-5,13H,6-10H2,1H3,(H,17,18)/t13-,15+/m0/s1
InChIKeyAKYKXEJWGWYPDO-DZGCQCFKSA-N
XLogP1.00
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(4-methylphenyl)methylsulfonyl]pyrrolidine
CID 110749809
(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72855668
1-[4-[(4-methylphenyl)methylsulfonyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]prop-2-en-1-one
CID 172887780
ethyl 1-[(4-methylphenyl)methylsulfonyl]piperidine-3-carboxylate
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CID 122072666
N-methyl-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-amine
CID 110868419
[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94015684
2-methyl-4-[(4-methylphenyl)methylsulfonyl]-6-phenylmorpholine
CID 110369031
ethyl N-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]carbamate
CID 110823319
[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55913303
N-[(2S)-3-methylbutan-2-yl]-1-[(4-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 100568345
4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid (CID 166288062) is (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is Cc1ccc(CS(=O)(=O)N2C[C@@H]3CCO[C@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
The InChIKey is AKYKXEJWGWYPDO-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-11-2-4-12(5-3-11)9-22(19,20)16-8-13-6-7-21-15(13,10-16)14(17)18/h2-5,13H,6-10H2,1H3,(H,17,18)/t13-,15+/m0/s1.
What are the key properties of (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid?
(3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid has a molecular weight of 325.39 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(4-methylphenyl)methylsulfonyl]-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrole-6a-carboxylic acid is sourced from PubChem (CID 166288062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).