tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate

C20H26N6O5 — CID 71910980

IUPACtert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC1CC(CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N6O5/c1-13-7-14(9-22-19(28)31-20(2,3)4)10-24(13)18(27)15-5-6-16(17(8-15)26(29)30)25-12-21-11-23-25/h5-6,8,11-14H,7,9-10H2,1-4H3,(H,22,28)
InChIKeyANGUKCMMFWUTRM-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 71910980) has the molecular formula C20H26N6O5 and a molecular weight of 430.47 g/mol. Its IUPAC name is tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID71910980
Molecular FormulaC20H26N6O5
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Nametert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCC1CC(CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H26N6O5/c1-13-7-14(9-22-19(28)31-20(2,3)4)10-24(13)18(27)15-5-6-16(17(8-15)26(29)30)25-12-21-11-23-25/h5-6,8,11-14H,7,9-10H2,1-4H3,(H,22,28)
InChIKeyANGUKCMMFWUTRM-UHFFFAOYSA-N
XLogP2.55
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[(3S,5R)-1-[4-(carbamoylamino)benzoyl]-5-methylpyrrolidin-3-yl]methyl]carbamate
CID 97091341
(3-aminopiperidin-1-yl)-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119377221
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119487633
[2-(4-methoxyphenyl)pyrrolidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 46635205
[3-(methylamino)piperidin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119487632
N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119572335
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9488429
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177
tert-butyl N-[[(3S,5S)-1-(3-ethylthiophene-2-carbonyl)-5-methylpyrrolidin-3-yl]methyl]carbamate
CID 97059473
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate (CID 71910980) is tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate is CC1CC(CNC(=O)OC(C)(C)C)CN1C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ANGUKCMMFWUTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O5/c1-13-7-14(9-22-19(28)31-20(2,3)4)10-24(13)18(27)15-5-6-16(17(8-15)26(29)30)25-12-21-11-23-25/h5-6,8,11-14H,7,9-10H2,1-4H3,(H,22,28).
What are the key properties of tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 430.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-methyl-1-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 71910980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).