methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate

C18H21ClFNO4 — CID 86658112

IUPACmethyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(C(=O)C2CC2)c(F)c(Cl)c1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H21ClFNO4/c1-9-7-21(8-10(2)25-9)16-13(18(23)24-3)6-12(15(20)14(16)19)17(22)11-4-5-11/h6,9-11H,4-5,7-8H2,1-3H3/t9-,10+
InChIKeyDNFSUYUMFBYXRK-AOOOYVTPSA-N
MW369.82 g/mol
LogP3.47
Rot. Bonds4

About methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate

methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate (PubChem CID 86658112) has the molecular formula C18H21ClFNO4 and a molecular weight of 369.82 g/mol. Its IUPAC name is methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate
PubChem CID86658112
Molecular FormulaC18H21ClFNO4
Molecular Weight369.82 g/mol
Exact Mass369.11
IUPAC Namemethyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate
SMILESCOC(=O)c1cc(C(=O)C2CC2)c(F)c(Cl)c1N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H21ClFNO4/c1-9-7-21(8-10(2)25-9)16-13(18(23)24-3)6-12(15(20)14(16)19)17(22)11-4-5-11/h6,9-11H,4-5,7-8H2,1-3H3/t9-,10+
InChIKeyDNFSUYUMFBYXRK-AOOOYVTPSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
CID 98041526
methyl 4-chloro-2-(cyclopropanecarbonyl)benzoate
CID 162363879
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
CID 98041521
methyl 2-chloro-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyridine-4-carboxylate
CID 126600693
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-pyridazin-4-ylmethanone
CID 86717861
(5-chloro-2-fluorophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917613
[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-pyrimidin-4-ylmethanone
CID 86717859
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
CID 87369152
methyl 6-(2,6-dimethylmorpholin-4-yl)pyridine-2-carboxylate
CID 123942155
methyl 6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidine-4-carboxylate
CID 129497950
ethyl 7-chloro-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinolin-1-ium-3-carboxylate
CID 7176920

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate?
The IUPAC name of methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate (CID 86658112) is methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate is COC(=O)c1cc(C(=O)C2CC2)c(F)c(Cl)c1N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate?
The InChIKey is DNFSUYUMFBYXRK-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H21ClFNO4/c1-9-7-21(8-10(2)25-9)16-13(18(23)24-3)6-12(15(20)14(16)19)17(22)11-4-5-11/h6,9-11H,4-5,7-8H2,1-3H3/t9-,10+.
What are the key properties of methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate?
methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate has a molecular weight of 369.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(cyclopropanecarbonyl)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoate is sourced from PubChem (CID 86658112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).