[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

C20H21F2NO6 — CID 7284268

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C20H21F2NO6/c1-12(18(24)23-11-13-4-7-15(26-2)8-5-13)28-19(25)14-6-9-16(29-20(21)22)17(10-14)27-3/h4-10,12,20H,11H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyYFVNYGMSVUCCSL-LBPRGKRZSA-N
MW409.39 g/mol
LogP3.17
Rot. Bonds9

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7284268) has the molecular formula C20H21F2NO6 and a molecular weight of 409.39 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7284268
Molecular FormulaC20H21F2NO6
Molecular Weight409.39 g/mol
Exact Mass409.13
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(OC(F)F)c(OC)c2)cc1
InChIInChI=1S/C20H21F2NO6/c1-12(18(24)23-11-13-4-7-15(26-2)8-5-13)28-19(25)14-6-9-16(29-20(21)22)17(10-14)27-3/h4-10,12,20H,11H2,1-3H3,(H,23,24)/t12-/m0/s1
InChIKeyYFVNYGMSVUCCSL-LBPRGKRZSA-N
XLogP3.17
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381954
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7284211
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7284268) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(OC(F)F)c(OC)c2)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is YFVNYGMSVUCCSL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F2NO6/c1-12(18(24)23-11-13-4-7-15(26-2)8-5-13)28-19(25)14-6-9-16(29-20(21)22)17(10-14)27-3/h4-10,12,20H,11H2,1-3H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 409.39 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7284268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).