[(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

C17H21FN2O4S — CID 97404471

IUPAC[(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2)N1CCCC1
InChIInChI=1S/C17H21FN2O4S/c18-12-3-5-14(6-4-12)25(22,23)20-10-13-9-15(16(11-20)24-13)17(21)19-7-1-2-8-19/h3-6,13,15-16H,1-2,7-11H2/t13-,15+,16-/m1/s1
InChIKeySKKRVMDWHKYCMJ-VNQPRFMTSA-N
MW368.43 g/mol
LogP1.23
Rot. Bonds3

About [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone

[(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97404471) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID97404471
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name[(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2)N1CCCC1
InChIInChI=1S/C17H21FN2O4S/c18-12-3-5-14(6-4-12)25(22,23)20-10-13-9-15(16(11-20)24-13)17(21)19-7-1-2-8-19/h3-6,13,15-16H,1-2,7-11H2/t13-,15+,16-/m1/s1
InChIKeySKKRVMDWHKYCMJ-VNQPRFMTSA-N
XLogP1.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5aR,9aS)-8-(4-fluorophenyl)sulfonyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97511592
(1S,5R,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155539530
(1S,5R,6S)-3-(benzenesulfonyl)-N-cyclobutyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155540272
(1S,5R,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155547062
(1S,5R,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155558773
(1S,5R,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155561758
(1S,5R,6S)-N-(cyclopropylmethyl)-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155566470
(1R,5S,6S)-3-benzylsulfonyl-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404434
(1R,5S,6S)-N-(cyclopropylmethyl)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97404456
(1R,5S,6S)-3-(benzenesulfonyl)-N,N-dimethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514175
(1R,5S,6S)-N,N-dimethyl-3-(3-methylphenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514176
(1R,5S,6S)-3-(3-methylphenyl)sulfonyl-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 97514249

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone (CID 97404471) is [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is O=C([C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]1O2)N1CCCC1.
What is the InChIKey of [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SKKRVMDWHKYCMJ-VNQPRFMTSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c18-12-3-5-14(6-4-12)25(22,23)20-10-13-9-15(16(11-20)24-13)17(21)19-7-1-2-8-19/h3-6,13,15-16H,1-2,7-11H2/t13-,15+,16-/m1/s1.
What are the key properties of [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone?
[(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 368.43 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-3-(4-fluorophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97404471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).