tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate

C23H29N3O5 — CID 164610625

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25(4)16-7-10-26(13-16)21(15-5-8-24-9-6-15)17-11-19-20(12-18(17)27)30-14-29-19/h5-6,8-9,11-12,16,21,27H,7,10,13-14H2,1-4H3/t16-,21?/m1/s1
InChIKeyXHCFRLYYAHKBST-UJONTBEJSA-N
MW427.50 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 164610625) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID164610625
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25(4)16-7-10-26(13-16)21(15-5-8-24-9-6-15)17-11-19-20(12-18(17)27)30-14-29-19/h5-6,8-9,11-12,16,21,27H,7,10,13-14H2,1-4H3/t16-,21?/m1/s1
InChIKeyXHCFRLYYAHKBST-UJONTBEJSA-N
XLogP3.55
TPSA84.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methyl-1H-pyrrol-2-ylmethyl)-4-(2,4,5-trimethoxy-benzyl)-piperazine
CID 12004523
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608793
2-fluoro-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164608971
(3R)-N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidine-3-carboxamide
CID 164611025
N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-2-methoxybenzamide
CID 164611140
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
CID 164611166
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612176
1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea
CID 164612272
N-[[(3S)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 164612449
tert-butyl N-[(3R)-1-[(2-hydroxy-4,5-dimethoxyphenyl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164612485
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612784
4-ethoxy-N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]benzamide
CID 164613968

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 164610625) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is XHCFRLYYAHKBST-UJONTBEJSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25(4)16-7-10-26(13-16)21(15-5-8-24-9-6-15)17-11-19-20(12-18(17)27)30-14-29-19/h5-6,8-9,11-12,16,21,27H,7,10,13-14H2,1-4H3/t16-,21?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 427.50 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 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)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 164610625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).