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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Related Compounds

1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262
2-[8-[(3-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606153
N-tert-butyl-2-[(3-chlorophenyl)methylamino]acetamide
CID 55024120
2-[6-[2-(tert-butylamino)-2-oxoethyl]-6-azabicyclo[3.1.1]heptan-3-yl]-N-(3-chloro-5-fluorophenyl)acetamide
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CID 62504626
N-(4-aminocyclohexyl)-2-(3-chlorophenyl)acetamide
CID 62504081
N-tert-butyl-3-[2-(3-chlorophenyl)ethylamino]propanamide
CID 109031314
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565791
N-[(3-bromocyclopentyl)methyl]-2-(3-chlorophenyl)acetamide
CID 106128298
1-[2-(tert-butylamino)-2-oxoethyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 170153363
N-[[(1S,5R)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-1H-indole-3-carboxamide
CID 130191199

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).