4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine

C18H22N2O3S — CID 110202845

IUPAC4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
SMILESCOC[C@@H]1CN(S(=O)(=O)Cc2ccccc2)C[C@H]1c1ccncc1
InChIInChI=1S/C18H22N2O3S/c1-23-13-17-11-20(12-18(17)16-7-9-19-10-8-16)24(21,22)14-15-5-3-2-4-6-15/h2-10,17-18H,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyWPPUZXUSHKJZLI-ROUUACIJSA-N
MW346.45 g/mol
LogP2.27
Rot. Bonds6

About 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine

4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine (PubChem CID 110202845) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine.

Molecular Properties

Compound Name4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
PubChem CID110202845
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine
SMILESCOC[C@@H]1CN(S(=O)(=O)Cc2ccccc2)C[C@H]1c1ccncc1
InChIInChI=1S/C18H22N2O3S/c1-23-13-17-11-20(12-18(17)16-7-9-19-10-8-16)24(21,22)14-15-5-3-2-4-6-15/h2-10,17-18H,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyWPPUZXUSHKJZLI-ROUUACIJSA-N
XLogP2.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The IUPAC name of 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine (CID 110202845) is 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine.
What is the SMILES notation for 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The canonical SMILES for 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine is COC[C@@H]1CN(S(=O)(=O)Cc2ccccc2)C[C@H]1c1ccncc1.
What is the InChIKey of 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
The InChIKey is WPPUZXUSHKJZLI-ROUUACIJSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-13-17-11-20(12-18(17)16-7-9-19-10-8-16)24(21,22)14-15-5-3-2-4-6-15/h2-10,17-18H,11-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine?
4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine has a molecular weight of 346.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-1-benzylsulfonyl-4-(methoxymethyl)pyrrolidin-3-yl]pyridine is sourced from PubChem (CID 110202845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).