methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate

C16H21F2N3O4 — CID 97060693

IUPACmethyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCO[C@@H](CN(C)C)C2)c(F)cc1F
InChIInChI=1S/C16H21F2N3O4/c1-20(2)8-10-9-21(4-5-25-10)16(23)19-14-6-11(15(22)24-3)12(17)7-13(14)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,23)/t10-/m0/s1
InChIKeyCHELDHRDVLCBOH-JTQLQIEISA-N
MW357.36 g/mol
LogP1.55
Rot. Bonds4

About methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate

methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate (PubChem CID 97060693) has the molecular formula C16H21F2N3O4 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate
PubChem CID97060693
Molecular FormulaC16H21F2N3O4
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Namemethyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCO[C@@H](CN(C)C)C2)c(F)cc1F
InChIInChI=1S/C16H21F2N3O4/c1-20(2)8-10-9-21(4-5-25-10)16(23)19-14-6-11(15(22)24-3)12(17)7-13(14)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,23)/t10-/m0/s1
InChIKeyCHELDHRDVLCBOH-JTQLQIEISA-N
XLogP1.55
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate with MolForge

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Related Compounds

methyl (2R)-4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]morpholine-2-carboxylate
CID 99804116
methyl 5-[[2-[(2R)-2-ethylmorpholin-4-yl]-2-oxoethyl]amino]-2-fluorobenzoate
CID 95586043
1-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076162
(2S)-2-[3-oxo-3-(2,3,6-trifluoro-4-methoxycarbonylphenyl)propyl]morpholine-4-carboxylic acid
CID 175773522
(2S)-N-(3-benzamidophenyl)-2-[(dimethylamino)methyl]morpholine-4-carboxamide
CID 164634604
2-[(dimethylamino)methyl]-N-[3-(methylcarbamoyl)phenyl]morpholine-4-carboxamide
CID 154798666
methyl 4-[[(2S)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 95160013
methyl 4-[[(2R)-2-ethylmorpholine-4-carbonyl]amino]benzoate
CID 94878692
(2S)-N-(2,3-difluorophenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97278282
(2R)-N-(2,3-difluorophenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 97278281
N-(2-fluorophenyl)-2-(hydroxymethyl)morpholine-4-carboxamide
CID 79831251
methyl 2,4-difluoro-5-[(1-propanoylpiperidine-3-carbonyl)amino]benzoate
CID 87008429

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate (CID 97060693) is methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)N2CCO[C@@H](CN(C)C)C2)c(F)cc1F.
What is the InChIKey of methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate?
The InChIKey is CHELDHRDVLCBOH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F2N3O4/c1-20(2)8-10-9-21(4-5-25-10)16(23)19-14-6-11(15(22)24-3)12(17)7-13(14)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,19,23)/t10-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate?
methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate has a molecular weight of 357.36 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-[(dimethylamino)methyl]morpholine-4-carbonyl]amino]-2,4-difluorobenzoate is sourced from PubChem (CID 97060693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).