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

C14H21ClN4O2 — CID 71629139

IUPACtert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(Cl)nn2)C1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)16-10-6-7-19(8-10)9-11-4-5-12(15)18-17-11/h4-5,10H,6-9H2,1-3H3,(H,16,20)/t10-/m1/s1
InChIKeyURCYLEPGEDLUET-SNVBAGLBSA-N
MW312.80 g/mol
LogP2.23
Rot. Bonds3

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

tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 71629139) 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-3-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID71629139
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Nametert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(Cl)nn2)C1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)16-10-6-7-19(8-10)9-11-4-5-12(15)18-17-11/h4-5,10H,6-9H2,1-3H3,(H,16,20)/t10-/m1/s1
InChIKeyURCYLEPGEDLUET-SNVBAGLBSA-N
XLogP2.23
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[(3S)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 97174709
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994006
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256445
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
tert-butyl N-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994004

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate (CID 71629139) is tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is URCYLEPGEDLUET-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)21-13(20)16-10-6-7-19(8-10)9-11-4-5-12(15)18-17-11/h4-5,10H,6-9H2,1-3H3,(H,16,20)/t10-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(6-chloropyridazin-3-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 312.80 g/mol, XLogP of 2.23, 3 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-3-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71629139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).