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

C34H45N3O6 — CID 130471622

IUPACbenzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc2C2CCCCC2)C1
InChIInChI=1S/C34H45N3O6/c1-34(2,3)43-33(40)37-17-16-28(23-37)42-30-15-14-27(22-29(30)26-12-8-5-9-13-26)31(38)35-18-20-36(21-19-35)32(39)41-24-25-10-6-4-7-11-25/h4,6-7,10-11,14-15,22,26,28H,5,8-9,12-13,16-21,23-24H2,1-3H3/t28-/m0/s1
InChIKeyWEVICWMKRJPPGG-NDEPHWFRSA-N
MW591.75 g/mol
LogP6.22
Rot. Bonds6

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

benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate (PubChem CID 130471622) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate
PubChem CID130471622
Molecular FormulaC34H45N3O6
Molecular Weight591.75 g/mol
Exact Mass591.33
IUPAC Namebenzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc2C2CCCCC2)C1
InChIInChI=1S/C34H45N3O6/c1-34(2,3)43-33(40)37-17-16-28(23-37)42-30-15-14-27(22-29(30)26-12-8-5-9-13-26)31(38)35-18-20-36(21-19-35)32(39)41-24-25-10-6-4-7-11-25/h4,6-7,10-11,14-15,22,26,28H,5,8-9,12-13,16-21,23-24H2,1-3H3/t28-/m0/s1
InChIKeyWEVICWMKRJPPGG-NDEPHWFRSA-N
XLogP6.22
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate (CID 130471622) is benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(C(=O)N3CCN(C(=O)OCc4ccccc4)CC3)cc2C2CCCCC2)C1.
What is the InChIKey of benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
The InChIKey is WEVICWMKRJPPGG-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-34(2,3)43-33(40)37-17-16-28(23-37)42-30-15-14-27(22-29(30)26-12-8-5-9-13-26)31(38)35-18-20-36(21-19-35)32(39)41-24-25-10-6-4-7-11-25/h4,6-7,10-11,14-15,22,26,28H,5,8-9,12-13,16-21,23-24H2,1-3H3/t28-/m0/s1.
What are the key properties of benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate?
benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-cyclohexyl-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 130471622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).