(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C12H21NO6S — CID 122103676

IUPAC(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-8-5-13(6-9(8)10(14)15)20(17,18)7-12(2,3)11(16)19-4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyCWYMSXMAYIYINC-RKDXNWHRSA-N
MW307.37 g/mol
LogP0.17
Rot. Bonds5

About (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103676) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103676
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)C(C)(C)CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21NO6S/c1-8-5-13(6-9(8)10(14)15)20(17,18)7-12(2,3)11(16)19-4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m1/s1
InChIKeyCWYMSXMAYIYINC-RKDXNWHRSA-N
XLogP0.17
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103676) is (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is COC(=O)C(C)(C)CS(=O)(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CWYMSXMAYIYINC-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-8-5-13(6-9(8)10(14)15)20(17,18)7-12(2,3)11(16)19-4/h8-9H,5-7H2,1-4H3,(H,14,15)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 307.37 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).