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

C21H28N4O5 — CID 164611166

IUPACtert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCn1nccc1C(c1cc2c(cc1O)OCO2)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)23-13-6-8-25(11-13)19(15-5-7-22-24(15)4)14-9-17-18(10-16(14)26)29-12-28-17/h5,7,9-10,13,19,26H,6,8,11-12H2,1-4H3,(H,23,27)/t13-,19?/m1/s1
InChIKeyPNSSCGYDBMHIAO-BSOCMFCZSA-N
MW416.48 g/mol
LogP2.54
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 164611166) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID164611166
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Nametert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCn1nccc1C(c1cc2c(cc1O)OCO2)N1CC[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)23-13-6-8-25(11-13)19(15-5-7-22-24(15)4)14-9-17-18(10-16(14)26)29-12-28-17/h5,7,9-10,13,19,26H,6,8,11-12H2,1-4H3,(H,23,27)/t13-,19?/m1/s1
InChIKeyPNSSCGYDBMHIAO-BSOCMFCZSA-N
XLogP2.54
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.54
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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Related Compounds

tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 164610625
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612176
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-4-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164612784
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyrazin-2-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164614012
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164615096
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164615619
tert-butyl N-[(3R)-1-[(6-hydroxy-2,2-dimethyl-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]carbamate
CID 164615781
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyrrol-1-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164616230
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(6-pyridin-4-yl-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 164620182
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-3-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164620874
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164621536
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(3-pyridin-2-ylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 164622035

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate (CID 164611166) is tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is Cn1nccc1C(c1cc2c(cc1O)OCO2)N1CC[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PNSSCGYDBMHIAO-BSOCMFCZSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-21(2,3)30-20(27)23-13-6-8-25(11-13)19(15-5-7-22-24(15)4)14-9-17-18(10-16(14)26)29-12-28-17/h5,7,9-10,13,19,26H,6,8,11-12H2,1-4H3,(H,23,27)/t13-,19?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 416.48 g/mol, XLogP of 2.54, 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)-(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164611166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).