(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C16H22N2O2 — CID 98787989

IUPAC(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@H](CNc1ccccc1)NC(=O)[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H22N2O2/c1-11(10-17-12-5-3-2-4-6-12)18-16(19)14-9-13-7-8-15(14)20-13/h2-6,11,13-15,17H,7-10H2,1H3,(H,18,19)/t11-,13-,14+,15-/m1/s1
InChIKeyUQACQBLXMKEQMG-REBRKWNGSA-N
MW274.36 g/mol
LogP2.17
Rot. Bonds5

About (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98787989) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98787989
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESC[C@H](CNc1ccccc1)NC(=O)[C@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H22N2O2/c1-11(10-17-12-5-3-2-4-6-12)18-16(19)14-9-13-7-8-15(14)20-13/h2-6,11,13-15,17H,7-10H2,1H3,(H,18,19)/t11-,13-,14+,15-/m1/s1
InChIKeyUQACQBLXMKEQMG-REBRKWNGSA-N
XLogP2.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98787989) is (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is C[C@H](CNc1ccccc1)NC(=O)[C@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is UQACQBLXMKEQMG-REBRKWNGSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(10-17-12-5-3-2-4-6-12)18-16(19)14-9-13-7-8-15(14)20-13/h2-6,11,13-15,17H,7-10H2,1H3,(H,18,19)/t11-,13-,14+,15-/m1/s1.
What are the key properties of (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 274.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-N-[(2R)-1-anilinopropan-2-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98787989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).