benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate

C32H37FN2O9 — CID 71137983

IUPACbenzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H]1OC(C)=O
InChIInChI=1S/C32H37FN2O9/c1-19(36)42-28-18-40-31(30(44-21(3)38)29(28)43-20(2)37)35-16-23(26-12-11-24(33)15-27(26)35)14-25-10-7-13-34(25)32(39)41-17-22-8-5-4-6-9-22/h4-6,8-9,11-12,15,23,25,28-31H,7,10,13-14,16-18H2,1-3H3/t23?,25-,28+,29-,30+,31?/m0/s1
InChIKeyRFPNBYFWRWNOIN-XKMLKCKJSA-N
MW612.65 g/mol
LogP4.07
Rot. Bonds8

About benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 71137983) has the molecular formula C32H37FN2O9 and a molecular weight of 612.65 g/mol. Its IUPAC name is benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID71137983
Molecular FormulaC32H37FN2O9
Molecular Weight612.65 g/mol
Exact Mass612.25
IUPAC Namebenzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)COC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H]1OC(C)=O
InChIInChI=1S/C32H37FN2O9/c1-19(36)42-28-18-40-31(30(44-21(3)38)29(28)43-20(2)37)35-16-23(26-12-11-24(33)15-27(26)35)14-25-10-7-13-34(25)32(39)41-17-22-8-5-4-6-9-22/h4-6,8-9,11-12,15,23,25,28-31H,7,10,13-14,16-18H2,1-3H3/t23?,25-,28+,29-,30+,31?/m0/s1
InChIKeyRFPNBYFWRWNOIN-XKMLKCKJSA-N
XLogP4.07
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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benzyl 2-(acetyloxymethyl)piperidine-1-carboxylate
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benzyl 2-(oxiran-2-yl)pyrrolidine-1-carboxylate
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benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
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CID 58597841
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CID 47002984
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 143163526
benzyl (2S)-2-(dimethoxyphosphorylmethyl)pyrrolidine-1-carboxylate
CID 10592285
benzyl (2R,4S)-2-[(1-acetyl-2,3-dihydroindol-3-yl)methyl]-4-acetyloxypyrrolidine-1-carboxylate
CID 143838657
benzyl (2S)-2-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552602

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 71137983) is benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@H]1[C@H](OC(C)=O)COC(N2CC(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H]1OC(C)=O.
What is the InChIKey of benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is RFPNBYFWRWNOIN-XKMLKCKJSA-N. The full InChI is InChI=1S/C32H37FN2O9/c1-19(36)42-28-18-40-31(30(44-21(3)38)29(28)43-20(2)37)35-16-23(26-12-11-24(33)15-27(26)35)14-25-10-7-13-34(25)32(39)41-17-22-8-5-4-6-9-22/h4-6,8-9,11-12,15,23,25,28-31H,7,10,13-14,16-18H2,1-3H3/t23?,25-,28+,29-,30+,31?/m0/s1.
What are the key properties of benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 612.65 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[6-fluoro-1-[(3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71137983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).