tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate

C27H31N3O5 — CID 164616230

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-n3cccc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(32)28-19-10-13-30(16-19)25(21-14-23-24(15-22(21)31)34-17-33-23)18-6-8-20(9-7-18)29-11-4-5-12-29/h4-9,11-12,14-15,19,25,31H,10,13,16-17H2,1-3H3,(H,28,32)/t19-,25?/m1/s1
InChIKeyIZKRGDLDSZFPAF-OEPVSBQMSA-N
MW477.56 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 164616230) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID164616230
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-n3cccc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(32)28-19-10-13-30(16-19)25(21-14-23-24(15-22(21)31)34-17-33-23)18-6-8-20(9-7-18)29-11-4-5-12-29/h4-9,11-12,14-15,19,25,31H,10,13,16-17H2,1-3H3,(H,28,32)/t19-,25?/m1/s1
InChIKeyIZKRGDLDSZFPAF-OEPVSBQMSA-N
XLogP4.60
TPSA85.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 164616230) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-n3cccc3)cc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is IZKRGDLDSZFPAF-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)35-26(32)28-19-10-13-30(16-19)25(21-14-23-24(15-22(21)31)34-17-33-23)18-6-8-20(9-7-18)29-11-4-5-12-29/h4-9,11-12,14-15,19,25,31H,10,13,16-17H2,1-3H3,(H,28,32)/t19-,25?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 477.56 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164616230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).