(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C17H22N2O4S — CID 155541101

IUPAC(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2
InChIInChI=1S/C17H22N2O4S/c20-17(18-9-12-4-2-1-3-5-12)15-8-13-10-19(11-16(15)23-13)24(21,22)14-6-7-14/h1-5,13-16H,6-11H2,(H,18,20)/t13-,15-,16-/m0/s1
InChIKeyJQIBIWOZFHNXLZ-BPUTZDHNSA-N
MW350.44 g/mol
LogP0.88
Rot. Bonds5

About (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155541101) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155541101
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2
InChIInChI=1S/C17H22N2O4S/c20-17(18-9-12-4-2-1-3-5-12)15-8-13-10-19(11-16(15)23-13)24(21,22)14-6-7-14/h1-5,13-16H,6-11H2,(H,18,20)/t13-,15-,16-/m0/s1
InChIKeyJQIBIWOZFHNXLZ-BPUTZDHNSA-N
XLogP0.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155541101) is (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NCc1ccccc1)[C@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is JQIBIWOZFHNXLZ-BPUTZDHNSA-N. The full InChI is InChI=1S/C17H22N2O4S/c20-17(18-9-12-4-2-1-3-5-12)15-8-13-10-19(11-16(15)23-13)24(21,22)14-6-7-14/h1-5,13-16H,6-11H2,(H,18,20)/t13-,15-,16-/m0/s1.
What are the key properties of (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-benzyl-3-cyclopropylsulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155541101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).