(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide

C17H22N2O2 — CID 98773407

IUPAC(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)CNC(=O)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N2O2/c18-15(20)11-19-16(21)17(9-12-4-2-1-3-5-12)10-13-6-7-14(17)8-13/h1-5,13-14H,6-11H2,(H2,18,20)(H,19,21)/t13-,14-,17+/m0/s1
InChIKeyYKQXEMLAIIGGDB-GRDNDAEWSA-N
MW286.37 g/mol
LogP1.64
Rot. Bonds5

About (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98773407) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98773407
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide
SMILESNC(=O)CNC(=O)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2
InChIInChI=1S/C17H22N2O2/c18-15(20)11-19-16(21)17(9-12-4-2-1-3-5-12)10-13-6-7-14(17)8-13/h1-5,13-14H,6-11H2,(H2,18,20)(H,19,21)/t13-,14-,17+/m0/s1
InChIKeyYKQXEMLAIIGGDB-GRDNDAEWSA-N
XLogP1.64
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide (CID 98773407) is (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide is NC(=O)CNC(=O)[C@]1(Cc2ccccc2)C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YKQXEMLAIIGGDB-GRDNDAEWSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-15(20)11-19-16(21)17(9-12-4-2-1-3-5-12)10-13-6-7-14(17)8-13/h1-5,13-14H,6-11H2,(H2,18,20)(H,19,21)/t13-,14-,17+/m0/s1.
What are the key properties of (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 286.37 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-N-(2-amino-2-oxoethyl)-2-benzylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98773407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).