[(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate

C36H42FN3O8 — CID 131731307

IUPAC[(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](c2ccc(NC(=O)OC(C)(C)C)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H42FN3O8/c1-21(41)45-31-29(23-9-15-26(16-10-23)38-33(43)47-35(3,4)5)40(28-19-13-25(37)14-20-28)30(32(31)46-22(2)42)24-11-17-27(18-12-24)39-34(44)48-36(6,7)8/h9-20,29-32H,1-8H3,(H,38,43)(H,39,44)/t29-,30-,31+,32+/m0/s1
InChIKeyOGLUHYHHNDVOSE-GASGPIRDSA-N
MW663.74 g/mol
LogP7.69
Rot. Bonds7

About [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate

[(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate (PubChem CID 131731307) has the molecular formula C36H42FN3O8 and a molecular weight of 663.74 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate
PubChem CID131731307
Molecular FormulaC36H42FN3O8
Molecular Weight663.74 g/mol
Exact Mass663.30
IUPAC Name[(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](c2ccc(NC(=O)OC(C)(C)C)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H42FN3O8/c1-21(41)45-31-29(23-9-15-26(16-10-23)38-33(43)47-35(3,4)5)40(28-19-13-25(37)14-20-28)30(32(31)46-22(2)42)24-11-17-27(18-12-24)39-34(44)48-36(6,7)8/h9-20,29-32H,1-8H3,(H,38,43)(H,39,44)/t29-,30-,31+,32+/m0/s1
InChIKeyOGLUHYHHNDVOSE-GASGPIRDSA-N
XLogP7.69
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[4-[[4-(4-fluorophenyl)phenyl]-hydroxymethyl]phenyl]carbamate
CID 155206873
tert-butyl (3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazine-1-carboxylate
CID 171770663
tert-butyl N-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]carbamate
CID 167742005
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647129
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(6,7-difluoro-2,4-dioxo-1H-quinazolin-3-yl)phenyl]carbamate
CID 24777989
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
tert-butyl N-[4-[[[2-(4-fluorophenoxy)acetyl]amino]carbamoyl]phenyl]carbamate
CID 9379254
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate (CID 131731307) is [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](c2ccc(NC(=O)OC(C)(C)C)cc2)N(c2ccc(F)cc2)[C@H]1c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate?
The InChIKey is OGLUHYHHNDVOSE-GASGPIRDSA-N. The full InChI is InChI=1S/C36H42FN3O8/c1-21(41)45-31-29(23-9-15-26(16-10-23)38-33(43)47-35(3,4)5)40(28-19-13-25(37)14-20-28)30(32(31)46-22(2)42)24-11-17-27(18-12-24)39-34(44)48-36(6,7)8/h9-20,29-32H,1-8H3,(H,38,43)(H,39,44)/t29-,30-,31+,32+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate?
[(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate has a molecular weight of 663.74 g/mol, XLogP of 7.69, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-4-acetyloxy-1-(4-fluorophenyl)-2,5-bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 131731307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).