tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate

C13H19ClN4O2 — CID 86652501

IUPACtert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cnnc(Cl)c2)C1
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)16-9-4-5-18(8-9)10-6-11(14)17-15-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,16,19)/t9-/m1/s1
InChIKeyPXZGFGNNTXVJKW-SECBINFHSA-N
MW298.77 g/mol
LogP2.23
Rot. Bonds2

About tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate (PubChem CID 86652501) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate
PubChem CID86652501
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Nametert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cnnc(Cl)c2)C1
InChIInChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)16-9-4-5-18(8-9)10-6-11(14)17-15-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,16,19)/t9-/m1/s1
InChIKeyPXZGFGNNTXVJKW-SECBINFHSA-N
XLogP2.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate (CID 86652501) is tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2cnnc(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is PXZGFGNNTXVJKW-SECBINFHSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)16-9-4-5-18(8-9)10-6-11(14)17-15-7-10/h6-7,9H,4-5,8H2,1-3H3,(H,16,19)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 298.77 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86652501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).