tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate

C28H31N3O5 — CID 164622035

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-c3ccccn3)c2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C28H31N3O5/c1-28(2,3)36-27(33)30-20-10-12-31(16-20)26(21-14-24-25(15-23(21)32)35-17-34-24)19-8-6-7-18(13-19)22-9-4-5-11-29-22/h4-9,11,13-15,20,26,32H,10,12,16-17H2,1-3H3,(H,30,33)/t20-,26?/m1/s1
InChIKeyOMLSVHKHGYKKOJ-TUHVGIAZSA-N
MW489.57 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 164622035) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID164622035
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-c3ccccn3)c2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C28H31N3O5/c1-28(2,3)36-27(33)30-20-10-12-31(16-20)26(21-14-24-25(15-23(21)32)35-17-34-24)19-8-6-7-18(13-19)22-9-4-5-11-29-22/h4-9,11,13-15,20,26,32H,10,12,16-17H2,1-3H3,(H,30,33)/t20-,26?/m1/s1
InChIKeyOMLSVHKHGYKKOJ-TUHVGIAZSA-N
XLogP4.87
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.87
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)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate (CID 164622035) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-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-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cccc(-c3ccccn3)c2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OMLSVHKHGYKKOJ-TUHVGIAZSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-28(2,3)36-27(33)30-20-10-12-31(16-20)26(21-14-24-25(15-23(21)32)35-17-34-24)19-8-6-7-18(13-19)22-9-4-5-11-29-22/h4-9,11,13-15,20,26,32H,10,12,16-17H2,1-3H3,(H,30,33)/t20-,26?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 489.57 g/mol, XLogP of 4.87, 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)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164622035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).