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

C21H26N4O5 — CID 164614012

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cnccn2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-20(27)24-13-4-7-25(11-13)19(15-10-22-5-6-23-15)14-8-17-18(9-16(14)26)29-12-28-17/h5-6,8-10,13,19,26H,4,7,11-12H2,1-3H3,(H,24,27)/t13-,19?/m1/s1
InChIKeyTXZJGCOQAVGTEX-BSOCMFCZSA-N
MW414.46 g/mol
LogP2.60
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate (PubChem CID 164614012) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate
PubChem CID164614012
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cnccn2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C21H26N4O5/c1-21(2,3)30-20(27)24-13-4-7-25(11-13)19(15-10-22-5-6-23-15)14-8-17-18(9-16(14)26)29-12-28-17/h5-6,8-10,13,19,26H,4,7,11-12H2,1-3H3,(H,24,27)/t13-,19?/m1/s1
InChIKeyTXZJGCOQAVGTEX-BSOCMFCZSA-N
XLogP2.60
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.60
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)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate (CID 164614012) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cnccn2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is TXZJGCOQAVGTEX-BSOCMFCZSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-21(2,3)30-20(27)24-13-4-7-25(11-13)19(15-10-22-5-6-23-15)14-8-17-18(9-16(14)26)29-12-28-17/h5-6,8-10,13,19,26H,4,7,11-12H2,1-3H3,(H,24,27)/t13-,19?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 2.60, 4 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)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164614012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).