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

C14H21ClN4O2 — CID 86652502

IUPACtert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnnc(Cl)c2)C1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)18(4)10-5-6-19(9-10)11-7-12(15)17-16-8-11/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyYCCCJXHFPMLFFB-SNVBAGLBSA-N
MW312.80 g/mol
LogP2.58
Rot. Bonds2

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

tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 86652502) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID86652502
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnnc(Cl)c2)C1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)18(4)10-5-6-19(9-10)11-7-12(15)17-16-8-11/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1
InChIKeyYCCCJXHFPMLFFB-SNVBAGLBSA-N
XLogP2.58
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.58
H-Bond Donors ≤ 50
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]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 86652502) is tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCN(c2cnnc(Cl)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is YCCCJXHFPMLFFB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)18(4)10-5-6-19(9-10)11-7-12(15)17-16-8-11/h7-8,10H,5-6,9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-(6-chloropyridazin-4-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 312.80 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 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]-N-methylcarbamate is sourced from PubChem (CID 86652502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).