tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate

C13H20ClN5O2 — CID 171553486

IUPACtert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate
SMILESCc1nc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nnc1Cl
InChIInChI=1S/C13H20ClN5O2/c1-8-10(14)17-18-11(15-8)19-6-5-9(7-19)16-12(20)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,16,20)/t9-/m1/s1
InChIKeyNDCFURJEQXPDHS-SECBINFHSA-N
MW313.79 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate (PubChem CID 171553486) has the molecular formula C13H20ClN5O2 and a molecular weight of 313.79 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate
PubChem CID171553486
Molecular FormulaC13H20ClN5O2
Molecular Weight313.79 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate
SMILESCc1nc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nnc1Cl
InChIInChI=1S/C13H20ClN5O2/c1-8-10(14)17-18-11(15-8)19-6-5-9(7-19)16-12(20)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,16,20)/t9-/m1/s1
InChIKeyNDCFURJEQXPDHS-SECBINFHSA-N
XLogP1.94
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[(3R)-1-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 133400808
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl]carbamate
CID 133320499
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate (CID 171553486) is tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate is Cc1nc(N2CC[C@@H](NC(=O)OC(C)(C)C)C2)nnc1Cl.
What is the InChIKey of tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is NDCFURJEQXPDHS-SECBINFHSA-N. The full InChI is InChI=1S/C13H20ClN5O2/c1-8-10(14)17-18-11(15-8)19-6-5-9(7-19)16-12(20)21-13(2,3)4/h9H,5-7H2,1-4H3,(H,16,20)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 313.79 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(6-chloro-5-methyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171553486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).