(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

C18H23N3O3 — CID 155557201

IUPAC(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C18H23N3O3/c22-17(20-8-4-5-9-20)15-10-14-11-21(12-16(15)24-14)18(23)19-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,19,23)/t14-,15-,16-/m0/s1
InChIKeyJZAPZGCUDOLDPK-JYJNAYRXSA-N
MW329.40 g/mol
LogP1.93
Rot. Bonds2

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

(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 155557201) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID155557201
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C18H23N3O3/c22-17(20-8-4-5-9-20)15-10-14-11-21(12-16(15)24-14)18(23)19-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,19,23)/t14-,15-,16-/m0/s1
InChIKeyJZAPZGCUDOLDPK-JYJNAYRXSA-N
XLogP1.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 155557201) is (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is O=C(Nc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is JZAPZGCUDOLDPK-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-17(20-8-4-5-9-20)15-10-14-11-21(12-16(15)24-14)18(23)19-13-6-2-1-3-7-13/h1-3,6-7,14-16H,4-5,8-12H2,(H,19,23)/t14-,15-,16-/m0/s1.
What are the key properties of (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 155557201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).