benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate

C36H42FN3O6 — CID 162446118

IUPACbenzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C36H42FN3O6/c1-5-29-22-39(34(42)44-24-25-9-7-6-8-10-25)19-20-40(29)33(41)27-13-16-32(31(21-27)26-11-14-28(37)15-12-26)45-30-17-18-38(23-30)35(43)46-36(2,3)4/h6-16,21,29-30H,5,17-20,22-24H2,1-4H3/t29-,30-/m0/s1
InChIKeyVOHCUCHVWYRPJM-KYJUHHDHSA-N
MW631.75 g/mol
LogP6.75
Rot. Bonds7

About benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate

benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate (PubChem CID 162446118) has the molecular formula C36H42FN3O6 and a molecular weight of 631.75 g/mol. Its IUPAC name is benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate
PubChem CID162446118
Molecular FormulaC36H42FN3O6
Molecular Weight631.75 g/mol
Exact Mass631.31
IUPAC Namebenzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C36H42FN3O6/c1-5-29-22-39(34(42)44-24-25-9-7-6-8-10-25)19-20-40(29)33(41)27-13-16-32(31(21-27)26-11-14-28(37)15-12-26)45-30-17-18-38(23-30)35(43)46-36(2,3)4/h6-16,21,29-30H,5,17-20,22-24H2,1-4H3/t29-,30-/m0/s1
InChIKeyVOHCUCHVWYRPJM-KYJUHHDHSA-N
XLogP6.75
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate (CID 162446118) is benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate is CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2ccc(F)cc2)c1.
What is the InChIKey of benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
The InChIKey is VOHCUCHVWYRPJM-KYJUHHDHSA-N. The full InChI is InChI=1S/C36H42FN3O6/c1-5-29-22-39(34(42)44-24-25-9-7-6-8-10-25)19-20-40(29)33(41)27-13-16-32(31(21-27)26-11-14-28(37)15-12-26)45-30-17-18-38(23-30)35(43)46-36(2,3)4/h6-16,21,29-30H,5,17-20,22-24H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate has a molecular weight of 631.75 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-ethyl-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 162446118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).