methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate

C37H43FN2O5 — CID 157358171

IUPACmethyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate
SMILESCOC(=O)C(F)CN(Cc1ccccc1)Cc1ccccc1.COC(=O)CC(CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H23NO3.C18H20FNO2/c1-23-19(22)12-18(15-21)20(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,18,21H,12-15H2,1H3;2-11,17H,12-14H2,1H3
InChIKeyBIIHAJJKEWCMQE-UHFFFAOYSA-N
MW614.76 g/mol
LogP5.81
Rot. Bonds15

About methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate

methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate (PubChem CID 157358171) has the molecular formula C37H43FN2O5 and a molecular weight of 614.76 g/mol. Its IUPAC name is methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate
PubChem CID157358171
Molecular FormulaC37H43FN2O5
Molecular Weight614.76 g/mol
Exact Mass614.32
IUPAC Namemethyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate
SMILESCOC(=O)C(F)CN(Cc1ccccc1)Cc1ccccc1.COC(=O)CC(CO)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C19H23NO3.C18H20FNO2/c1-23-19(22)12-18(15-21)20(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,18,21H,12-15H2,1H3;2-11,17H,12-14H2,1H3
InChIKeyBIIHAJJKEWCMQE-UHFFFAOYSA-N
XLogP5.81
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3S)-4-(dibenzylamino)-3-fluoro-2-hydroxybutyl] (2S)-3-(dibenzylamino)-2-fluoropropanoate
CID 156690298
3-(Dibenzylamino)-2,2-difluoropropan-1-ol;ethyl 3-(dibenzylamino)-2,2-difluoropropanoate;methane;oxolane
CID 157541829
2-[(2R)-2-(dibenzylamino)-3-methoxy-3-oxopropoxy]ethyl (2S)-3-(dibenzylamino)-2-fluoropropanoate
CID 169900588
methyl (2R)-3-[benzyl-[2-[(2S)-3-(dibenzylamino)-2-fluoropropoxy]-1-phenylethyl]amino]-2-fluoropropanoate
CID 169900591
dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-8-[benzyl-[(1S)-1-phenylethyl]amino]decanedioate
CID 138973526
dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-6-[benzyl-[(1S)-1-phenylethyl]amino]octanedioate
CID 138973731
dimethyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-7-[benzyl-[(1S)-1-phenylethyl]amino]nonanedioate
CID 138973732
tert-butyl (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-(dibenzylamino)-5-hydroxypentanoate
CID 139095586
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
Bis[2-(dibenzylamino)ethyl] succinate
CID 2848990
2-(Dibenzylamino)ethyl 3-(dibenzylamino)propanoate
CID 11123850
Methyl 3-(dibenzylamino)-4-hydroxybutanoate
CID 14843192

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate?
The IUPAC name of methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate (CID 157358171) is methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate.
What is the SMILES notation for methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate?
The canonical SMILES for methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate is COC(=O)C(F)CN(Cc1ccccc1)Cc1ccccc1.COC(=O)CC(CO)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate?
The InChIKey is BIIHAJJKEWCMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C18H20FNO2/c1-23-19(22)12-18(15-21)20(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17;1-22-18(21)17(19)14-20(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,18,21H,12-15H2,1H3;2-11,17H,12-14H2,1H3.
What are the key properties of methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate?
methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate has a molecular weight of 614.76 g/mol, XLogP of 5.81, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dibenzylamino)-2-fluoropropanoate;methyl 3-(dibenzylamino)-4-hydroxybutanoate is sourced from PubChem (CID 157358171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).