tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate

C24H31N3O5 — CID 164615781

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OC(C)(C)O3)C1
InChIInChI=1S/C24H31N3O5/c1-23(2,3)32-22(29)26-16-8-11-27(14-16)21(15-6-9-25-10-7-15)17-12-19-20(13-18(17)28)31-24(4,5)30-19/h6-7,9-10,12-13,16,21,28H,8,11,14H2,1-5H3,(H,26,29)/t16-,21?/m1/s1
InChIKeyJLMDPGAJDVTMTI-UJONTBEJSA-N
MW441.53 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate (PubChem CID 164615781) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
PubChem CID164615781
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OC(C)(C)O3)C1
InChIInChI=1S/C24H31N3O5/c1-23(2,3)32-22(29)26-16-8-11-27(14-16)21(15-6-9-25-10-7-15)17-12-19-20(13-18(17)28)31-24(4,5)30-19/h6-7,9-10,12-13,16,21,28H,8,11,14H2,1-5H3,(H,26,29)/t16-,21?/m1/s1
InChIKeyJLMDPGAJDVTMTI-UJONTBEJSA-N
XLogP3.98
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.98
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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Related Compounds

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
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 164610625
(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-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate (CID 164615781) is tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OC(C)(C)O3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JLMDPGAJDVTMTI-UJONTBEJSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-23(2,3)32-22(29)26-16-8-11-27(14-16)21(15-6-9-25-10-7-15)17-12-19-20(13-18(17)28)31-24(4,5)30-19/h6-7,9-10,12-13,16,21,28H,8,11,14H2,1-5H3,(H,26,29)/t16-,21?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 3.98, 4 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-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164615781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).