N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C22H31ClN2O2 — CID 161164460

IUPACN-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CC(=O)Cc1cccc(Cl)c1)C2
InChIInChI=1S/C22H31ClN2O2/c1-22(2,3)24-21(27)14-25-18-7-8-19(25)11-16(10-18)13-20(26)12-15-5-4-6-17(23)9-15/h4-6,9,16,18-19H,7-8,10-14H2,1-3H3,(H,24,27)/t16?,18-,19+
InChIKeyUQIMHLSCLZCVSD-JLYLLQBASA-N
MW390.96 g/mol
LogP4.00
Rot. Bonds6

About N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide

N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 161164460) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID161164460
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC NameN-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CC(=O)Cc1cccc(Cl)c1)C2
InChIInChI=1S/C22H31ClN2O2/c1-22(2,3)24-21(27)14-25-18-7-8-19(25)11-16(10-18)13-20(26)12-15-5-4-6-17(23)9-15/h4-6,9,16,18-19H,7-8,10-14H2,1-3H3,(H,24,27)/t16?,18-,19+
InChIKeyUQIMHLSCLZCVSD-JLYLLQBASA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 161164460) is N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is CC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CC(=O)Cc1cccc(Cl)c1)C2.
What is the InChIKey of N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is UQIMHLSCLZCVSD-JLYLLQBASA-N. The full InChI is InChI=1S/C22H31ClN2O2/c1-22(2,3)24-21(27)14-25-18-7-8-19(25)11-16(10-18)13-20(26)12-15-5-4-6-17(23)9-15/h4-6,9,16,18-19H,7-8,10-14H2,1-3H3,(H,24,27)/t16?,18-,19+.
What are the key properties of N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 390.96 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(1R,5S)-3-[3-(3-chlorophenyl)-2-oxopropyl]-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 161164460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).