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

C26H30N4O5 — CID 164609989

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-n3ccnc3)c2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)28-18-7-9-29(14-18)24(20-12-22-23(13-21(20)31)34-16-33-22)17-5-4-6-19(11-17)30-10-8-27-15-30/h4-6,8,10-13,15,18,24,31H,7,9,14,16H2,1-3H3,(H,28,32)/t18-,24?/m1/s1
InChIKeyVTGNCFGOLALHFJ-QFADGXAASA-N
MW478.55 g/mol
LogP3.99
Rot. Bonds5

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

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 164609989) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID164609989
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-n3ccnc3)c2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)28-18-7-9-29(14-18)24(20-12-22-23(13-21(20)31)34-16-33-22)17-5-4-6-19(11-17)30-10-8-27-15-30/h4-6,8,10-13,15,18,24,31H,7,9,14,16H2,1-3H3,(H,28,32)/t18-,24?/m1/s1
InChIKeyVTGNCFGOLALHFJ-QFADGXAASA-N
XLogP3.99
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 164609989) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-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)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-n3ccnc3)c2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VTGNCFGOLALHFJ-QFADGXAASA-N. The full InChI is InChI=1S/C26H30N4O5/c1-26(2,3)35-25(32)28-18-7-9-29(14-18)24(20-12-22-23(13-21(20)31)34-16-33-22)17-5-4-6-19(11-17)30-10-8-27-15-30/h4-6,8,10-13,15,18,24,31H,7,9,14,16H2,1-3H3,(H,28,32)/t18-,24?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 478.55 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164609989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).