(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C17H22ClN3O3 — CID 133142330

IUPAC(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)Nc3ccccc3Cl)C[C@@H]1O2
InChIInChI=1S/C17H22ClN3O3/c1-10(2)19-16(22)12-7-11-8-21(9-15(12)24-11)17(23)20-14-6-4-3-5-13(14)18/h3-6,10-12,15H,7-9H2,1-2H3,(H,19,22)(H,20,23)/t11-,12+,15-/m0/s1
InChIKeyCKGNKQQAUPEXGQ-ZOWXZIJZSA-N
MW351.83 g/mol
LogP2.49
Rot. Bonds3

About (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 133142330) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID133142330
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)Nc3ccccc3Cl)C[C@@H]1O2
InChIInChI=1S/C17H22ClN3O3/c1-10(2)19-16(22)12-7-11-8-21(9-15(12)24-11)17(23)20-14-6-4-3-5-13(14)18/h3-6,10-12,15H,7-9H2,1-2H3,(H,19,22)(H,20,23)/t11-,12+,15-/m0/s1
InChIKeyCKGNKQQAUPEXGQ-ZOWXZIJZSA-N
XLogP2.49
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide with MolForge

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Related Compounds

(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
(1S,5R,6S)-3-N-(4-fluorophenyl)-6-N-(2-methylpropyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155545034
(3S)-N-(2-chlorophenyl)-3-(methylamino)pyrrolidine-1-carboxamide
CID 172646373
N-(2-chlorophenyl)-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140017
6-N-methyl-3-N-[(2-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 131658081
(3S)-1-N-(2-chlorophenyl)piperidine-1,3-dicarboxamide
CID 7366630
(2S,4R)-4-[(2-chlorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45236019
(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
2-[1-[(2,3-dichlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116682846
4-[(2S)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 96536494
4-[(2R)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 96536495
methyl 4-[(2-chlorophenyl)carbamoyl]morpholine-2-carboxylate
CID 78927127

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 133142330) is (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CC(C)NC(=O)[C@@H]1C[C@H]2CN(C(=O)Nc3ccccc3Cl)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is CKGNKQQAUPEXGQ-ZOWXZIJZSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-10(2)19-16(22)12-7-11-8-21(9-15(12)24-11)17(23)20-14-6-4-3-5-13(14)18/h3-6,10-12,15H,7-9H2,1-2H3,(H,19,22)(H,20,23)/t11-,12+,15-/m0/s1.
What are the key properties of (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 351.83 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-N-(2-chlorophenyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 133142330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).