(1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid

C18H23NO6S — CID 142763383

IUPAC(1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H23NO6S/c20-17(19-6-8-25-9-7-19)15-10-14(11-16(15)18(21)22)26(23,24)12-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKeyFTQIVJFERJHQDM-BZUAXINKSA-N
MW381.45 g/mol
LogP0.94
Rot. Bonds5

About (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid

(1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid (PubChem CID 142763383) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
PubChem CID142763383
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name(1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H23NO6S/c20-17(19-6-8-25-9-7-19)15-10-14(11-16(15)18(21)22)26(23,24)12-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKeyFTQIVJFERJHQDM-BZUAXINKSA-N
XLogP0.94
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid (CID 142763383) is (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H](S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
The InChIKey is FTQIVJFERJHQDM-BZUAXINKSA-N. The full InChI is InChI=1S/C18H23NO6S/c20-17(19-6-8-25-9-7-19)15-10-14(11-16(15)18(21)22)26(23,24)12-13-4-2-1-3-5-13/h1-5,14-16H,6-12H2,(H,21,22)/t14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid?
(1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid has a molecular weight of 381.45 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-benzylsulfonyl-2-(morpholine-4-carbonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 142763383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).