methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate

C18H21BrF2N2O5 — CID 170960852

IUPACmethyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate
SMILESCNC(=O)c1cc(F)c(C(=O)C(CBr)C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
InChIInChI=1S/C18H21BrF2N2O5/c1-22-17(25)10-6-13(20)15(14(21)7-10)16(24)11(8-19)5-12-9-23(3-4-28-12)18(26)27-2/h6-7,11-12H,3-5,8-9H2,1-2H3,(H,22,25)/t11?,12-/m0/s1
InChIKeyVRSPBHUUKOKBKP-KIYNQFGBSA-N
MW463.28 g/mol
LogP2.38
Rot. Bonds6

About methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate

methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate (PubChem CID 170960852) has the molecular formula C18H21BrF2N2O5 and a molecular weight of 463.28 g/mol. Its IUPAC name is methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate
PubChem CID170960852
Molecular FormulaC18H21BrF2N2O5
Molecular Weight463.28 g/mol
Exact Mass462.06
IUPAC Namemethyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate
SMILESCNC(=O)c1cc(F)c(C(=O)C(CBr)C[C@H]2CN(C(=O)OC)CCO2)c(F)c1
InChIInChI=1S/C18H21BrF2N2O5/c1-22-17(25)10-6-13(20)15(14(21)7-10)16(24)11(8-19)5-12-9-23(3-4-28-12)18(26)27-2/h6-7,11-12H,3-5,8-9H2,1-2H3,(H,22,25)/t11?,12-/m0/s1
InChIKeyVRSPBHUUKOKBKP-KIYNQFGBSA-N
XLogP2.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
CID 167473068
methyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylimidazo[4,5-b]pyridin-1-yl]methyl]morpholine-4-carboxylate
CID 162729034
methyl 2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-6-methyl-1H-indol-3-yl]methyl]morpholine-4-carboxylate
CID 154965364
tert-butyl (2S)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-5-methylindol-1-yl]methyl]morpholine-4-carboxylate
CID 156827778
methyl (2S)-2-[[7-(difluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827690
methyl (2R)-2-[[2-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]-1,4-oxazepane-4-carboxylate
CID 156827721
methyl 2-[[7-(fluoromethyl)-2-[2-fluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827753
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437
methyl (2S)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 67353366
methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162375002
methyl (2S)-2-[[2-(4-carbamoyl-2,6-difluorophenyl)-5-methylbenzimidazol-1-yl]methyl]morpholine-4-carboxylate
CID 163637708
methyl (2S)-2-[[2-[3,6-difluoro-2-methoxy-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 156827647

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate (CID 170960852) is methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate is CNC(=O)c1cc(F)c(C(=O)C(CBr)C[C@H]2CN(C(=O)OC)CCO2)c(F)c1.
What is the InChIKey of methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate?
The InChIKey is VRSPBHUUKOKBKP-KIYNQFGBSA-N. The full InChI is InChI=1S/C18H21BrF2N2O5/c1-22-17(25)10-6-13(20)15(14(21)7-10)16(24)11(8-19)5-12-9-23(3-4-28-12)18(26)27-2/h6-7,11-12H,3-5,8-9H2,1-2H3,(H,22,25)/t11?,12-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate?
methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate has a molecular weight of 463.28 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(bromomethyl)-3-[2,6-difluoro-4-(methylcarbamoyl)phenyl]-3-oxopropyl]morpholine-4-carboxylate is sourced from PubChem (CID 170960852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).