(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C13H12ClNO4 — CID 98211706

IUPAC(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(Cl)cc1C(=O)N1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C13H12ClNO4/c1-18-11-3-2-7(14)4-9(11)12(16)15-6-8-5-10(15)13(17)19-8/h2-4,8,10H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyAVLZARACXUZGPF-SCZZXKLOSA-N
MW281.69 g/mol
LogP1.49
Rot. Bonds2

About (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 98211706) has the molecular formula C13H12ClNO4 and a molecular weight of 281.69 g/mol. Its IUPAC name is (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID98211706
Molecular FormulaC13H12ClNO4
Molecular Weight281.69 g/mol
Exact Mass281.05
IUPAC Name(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(Cl)cc1C(=O)N1C[C@H]2C[C@H]1C(=O)O2
InChIInChI=1S/C13H12ClNO4/c1-18-11-3-2-7(14)4-9(11)12(16)15-6-8-5-10(15)13(17)19-8/h2-4,8,10H,5-6H2,1H3/t8-,10+/m1/s1
InChIKeyAVLZARACXUZGPF-SCZZXKLOSA-N
XLogP1.49
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(1R,4R)-5-(2,5-dichlorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985308
methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
(1R,4R)-5-(3,4-difluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 95985306
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
5-(naphthalene-1-carbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790473
(5-chloro-2-methoxyphenyl)-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95336594
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80504988
12-(2-methoxybenzoyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162830642
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746
methyl (2R)-1-(5-chloro-2-methoxybenzoyl)piperidine-2-carboxylate
CID 79835628

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 98211706) is (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is COc1ccc(Cl)cc1C(=O)N1C[C@H]2C[C@H]1C(=O)O2.
What is the InChIKey of (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is AVLZARACXUZGPF-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H12ClNO4/c1-18-11-3-2-7(14)4-9(11)12(16)15-6-8-5-10(15)13(17)19-8/h2-4,8,10H,5-6H2,1H3/t8-,10+/m1/s1.
What are the key properties of (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 281.69 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-(5-chloro-2-methoxybenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 98211706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).