[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid

C22H29N3O6S — CID 90106636

IUPAC[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid
SMILESN#CC1(NC(=O)O)CCC1.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C16H21NO4S.C6H8N2O2/c18-16(17-8-10-21-11-9-17)13-6-7-15(12-13)22(19,20)14-4-2-1-3-5-14;7-4-6(2-1-3-6)8-5(9)10/h1-5,13,15H,6-12H2;8H,1-3H2,(H,9,10)/t13-,15-;/m1./s1
InChIKeyUOLOIGPQUJXXIY-SWYZXDRTSA-N
MW463.56 g/mol
LogP2.19
Rot. Bonds4

About [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid

[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid (PubChem CID 90106636) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid.

Molecular Properties

Compound Name[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid
PubChem CID90106636
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid
SMILESN#CC1(NC(=O)O)CCC1.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)C1)N1CCOCC1
InChIInChI=1S/C16H21NO4S.C6H8N2O2/c18-16(17-8-10-21-11-9-17)13-6-7-15(12-13)22(19,20)14-4-2-1-3-5-14;7-4-6(2-1-3-6)8-5(9)10/h1-5,13,15H,6-12H2;8H,1-3H2,(H,9,10)/t13-,15-;/m1./s1
InChIKeyUOLOIGPQUJXXIY-SWYZXDRTSA-N
XLogP2.19
TPSA136.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid?
The IUPAC name of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid (CID 90106636) is [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid.
What is the SMILES notation for [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid?
The canonical SMILES for [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid is N#CC1(NC(=O)O)CCC1.O=C([C@@H]1CC[C@@H](S(=O)(=O)c2ccccc2)C1)N1CCOCC1.
What is the InChIKey of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid?
The InChIKey is UOLOIGPQUJXXIY-SWYZXDRTSA-N. The full InChI is InChI=1S/C16H21NO4S.C6H8N2O2/c18-16(17-8-10-21-11-9-17)13-6-7-15(12-13)22(19,20)14-4-2-1-3-5-14;7-4-6(2-1-3-6)8-5(9)10/h1-5,13,15H,6-12H2;8H,1-3H2,(H,9,10)/t13-,15-;/m1./s1.
What are the key properties of [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid?
[(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid has a molecular weight of 463.56 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(benzenesulfonyl)cyclopentyl]-morpholin-4-ylmethanone;(1-cyanocyclobutyl)carbamic acid is sourced from PubChem (CID 90106636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).