trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C17H20ClNO5S — CID 68792521

IUPACtrans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CC4(COC4)C3)cc2Cl)C1
InChIInChI=1S/C17H20ClNO5S/c18-14-6-12(19-7-17(8-19)9-24-10-17)2-4-15(14)25(22,23)13-3-1-11(5-13)16(20)21/h2,4,6,11,13H,1,3,5,7-10H2,(H,20,21)/t11-,13-/m1/s1
InChIKeyLKZKYALMHSYKOI-DGCLKSJQSA-N
MW385.87 g/mol
LogP2.20
Rot. Bonds4

About trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68792521) has the molecular formula C17H20ClNO5S and a molecular weight of 385.87 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68792521
Molecular FormulaC17H20ClNO5S
Molecular Weight385.87 g/mol
Exact Mass385.08
IUPAC Nametrans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CC4(COC4)C3)cc2Cl)C1
InChIInChI=1S/C17H20ClNO5S/c18-14-6-12(19-7-17(8-19)9-24-10-17)2-4-15(14)25(22,23)13-3-1-11(5-13)16(20)21/h2,4,6,11,13H,1,3,5,7-10H2,(H,20,21)/t11-,13-/m1/s1
InChIKeyLKZKYALMHSYKOI-DGCLKSJQSA-N
XLogP2.20
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68792521) is trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@@H](S(=O)(=O)c2ccc(N3CC4(COC4)C3)cc2Cl)C1.
What is the InChIKey of trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is LKZKYALMHSYKOI-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H20ClNO5S/c18-14-6-12(19-7-17(8-19)9-24-10-17)2-4-15(14)25(22,23)13-3-1-11(5-13)16(20)21/h2,4,6,11,13H,1,3,5,7-10H2,(H,20,21)/t11-,13-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 385.87 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[2-chloro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68792521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).