(1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide

C20H21FN2O2 — CID 121499152

IUPAC(1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
SMILESNc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14?,16-,17+
InChIKeySBKJRDAJADZOCH-ZXFUBFMLSA-N
MW340.40 g/mol
LogP3.97
Rot. Bonds3

About (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide

(1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 121499152) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
PubChem CID121499152
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide
SMILESNc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C[C@H]2CC[C@@H](C1)O2
InChIInChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14?,16-,17+
InChIKeySBKJRDAJADZOCH-ZXFUBFMLSA-N
XLogP3.97
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide (CID 121499152) is (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide is Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)C1C[C@H]2CC[C@@H](C1)O2.
What is the InChIKey of (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is SBKJRDAJADZOCH-ZXFUBFMLSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-15-4-1-12(2-5-15)13-3-8-18(22)19(11-13)23-20(24)14-9-16-6-7-17(10-14)25-16/h1-5,8,11,14,16-17H,6-7,9-10,22H2,(H,23,24)/t14?,16-,17+.
What are the key properties of (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide?
(1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-[2-amino-5-(4-fluorophenyl)phenyl]-8-oxabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 121499152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).