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

C37H44FN3O6 — CID 162446121

IUPACbenzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[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/C37H44FN3O6/c1-25(2)32-23-40(35(43)45-24-26-9-7-6-8-10-26)19-20-41(32)34(42)28-13-16-33(31(21-28)27-11-14-29(38)15-12-27)46-30-17-18-39(22-30)36(44)47-37(3,4)5/h6-16,21,25,30,32H,17-20,22-24H2,1-5H3/t30-,32+/m0/s1
InChIKeyDMVVOPXUEICJRZ-XDFJSJKPSA-N
MW645.77 g/mol
LogP7.00
Rot. Bonds7

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

benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate (PubChem CID 162446121) has the molecular formula C37H44FN3O6 and a molecular weight of 645.77 g/mol. Its IUPAC name is benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate
PubChem CID162446121
Molecular FormulaC37H44FN3O6
Molecular Weight645.77 g/mol
Exact Mass645.32
IUPAC Namebenzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate
SMILESCC(C)[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/C37H44FN3O6/c1-25(2)32-23-40(35(43)45-24-26-9-7-6-8-10-26)19-20-41(32)34(42)28-13-16-33(31(21-28)27-11-14-29(38)15-12-27)46-30-17-18-39(22-30)36(44)47-37(3,4)5/h6-16,21,25,30,32H,17-20,22-24H2,1-5H3/t30-,32+/m0/s1
InChIKeyDMVVOPXUEICJRZ-XDFJSJKPSA-N
XLogP7.00
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate (CID 162446121) is benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate is CC(C)[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)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate?
The InChIKey is DMVVOPXUEICJRZ-XDFJSJKPSA-N. The full InChI is InChI=1S/C37H44FN3O6/c1-25(2)32-23-40(35(43)45-24-26-9-7-6-8-10-26)19-20-41(32)34(42)28-13-16-33(31(21-28)27-11-14-29(38)15-12-27)46-30-17-18-39(22-30)36(44)47-37(3,4)5/h6-16,21,25,30,32H,17-20,22-24H2,1-5H3/t30-,32+/m0/s1.
What are the key properties of benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate?
benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate has a molecular weight of 645.77 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-propan-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 162446121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).