methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate

C30H24F2N2O7 — CID 166124418

IUPACmethyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](COc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24F2N2O7/c1-38-28(35)23(19-39-25-18-27-26(17-24(25)34(36)37)40-30(31,32)41-27)33-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18,23,33H,19H2,1H3/t23-/m0/s1
InChIKeyFEAMWQPKTOFKAU-QHCPKHFHSA-N
MW562.53 g/mol
LogP5.42
Rot. Bonds10

About methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate

methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate (PubChem CID 166124418) has the molecular formula C30H24F2N2O7 and a molecular weight of 562.53 g/mol. Its IUPAC name is methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
PubChem CID166124418
Molecular FormulaC30H24F2N2O7
Molecular Weight562.53 g/mol
Exact Mass562.16
IUPAC Namemethyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](COc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H24F2N2O7/c1-38-28(35)23(19-39-25-18-27-26(17-24(25)34(36)37)40-30(31,32)41-27)33-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18,23,33H,19H2,1H3/t23-/m0/s1
InChIKeyFEAMWQPKTOFKAU-QHCPKHFHSA-N
XLogP5.42
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoic acid
CID 175821817
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
tert-butyl (2S)-3-[5-(hydroxymethyl)-4-(methoxymethoxy)-2-nitrophenyl]-2-(tritylamino)propanoate
CID 90229620
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl 3-(2,5-dimethyl-4-nitrophenoxy)-2-(methylamino)propanoate
CID 63184664
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
methyl 3-(2-nitro-1-tritylimidazol-4-yl)-2-(tritylamino)propanoate
CID 618203
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 59050120

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate (CID 166124418) is methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate is COC(=O)[C@H](COc1cc2c(cc1[N+](=O)[O-])OC(F)(F)O2)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate?
The InChIKey is FEAMWQPKTOFKAU-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H24F2N2O7/c1-38-28(35)23(19-39-25-18-27-26(17-24(25)34(36)37)40-30(31,32)41-27)33-29(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-18,23,33H,19H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate?
methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate has a molecular weight of 562.53 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2,2-difluoro-6-nitro-1,3-benzodioxol-5-yl)oxy]-2-(tritylamino)propanoate is sourced from PubChem (CID 166124418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).