tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate

C17H31N7O3 — CID 98853805

IUPACtert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate
SMILESC[C@@H](NC(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C)c1nncn1C
InChIInChI=1S/C17H31N7O3/c1-12(14-21-19-11-23(14)6)20-15(25)24-8-7-22(5)10-13(24)9-18-16(26)27-17(2,3)4/h11-13H,7-10H2,1-6H3,(H,18,26)(H,20,25)/t12-,13-/m1/s1
InChIKeyORQZOCUADYWOFK-CHWSQXEVSA-N
MW381.48 g/mol
LogP0.73
Rot. Bonds4

About tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate (PubChem CID 98853805) has the molecular formula C17H31N7O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate
PubChem CID98853805
Molecular FormulaC17H31N7O3
Molecular Weight381.48 g/mol
Exact Mass381.25
IUPAC Nametert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate
SMILESC[C@@H](NC(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C)c1nncn1C
InChIInChI=1S/C17H31N7O3/c1-12(14-21-19-11-23(14)6)20-15(25)24-8-7-22(5)10-13(24)9-18-16(26)27-17(2,3)4/h11-13H,7-10H2,1-6H3,(H,18,26)(H,20,25)/t12-,13-/m1/s1
InChIKeyORQZOCUADYWOFK-CHWSQXEVSA-N
XLogP0.73
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

1-[3-(4-Ethylpiperazin-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53503175
Tert-butyl 3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoate
CID 56807056
tert-butyl N-[2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]ethyl]carbamate
CID 75426575
tert-butyl N-[(1R)-1-(5-bromo-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 146155173
tert-butyl N-[(1S)-1-(5-bromo-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]carbamate
CID 155821284
tert-butyl N-{2-[3-(aminomethyl)-1H-1,2,4-triazol-1-yl]ethyl}carbamate
CID 177799649
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2,4-dimethylpiperazine-1-carboxamide
CID 71877028
Tert-butyl 3-[(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]piperidine-1-carboxylate
CID 91660049
tert-butyl N-[[(2S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoyl)-4-methylpiperazin-2-yl]methyl]carbamate
CID 97246848
tert-butyl N-[(1R)-1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 59438738
tert-butyl N-[1-[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethyl]carbamate
CID 59438748
tert-butyl N-[1-[4-ethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]carbamate
CID 143507485

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate (CID 98853805) is tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate is C[C@@H](NC(=O)N1CCN(C)C[C@H]1CNC(=O)OC(C)(C)C)c1nncn1C.
What is the InChIKey of tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
The InChIKey is ORQZOCUADYWOFK-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H31N7O3/c1-12(14-21-19-11-23(14)6)20-15(25)24-8-7-22(5)10-13(24)9-18-16(26)27-17(2,3)4/h11-13H,7-10H2,1-6H3,(H,18,26)(H,20,25)/t12-,13-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate has a molecular weight of 381.48 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-4-methyl-1-[[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]piperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 98853805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).