tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate

C19H25N5O2 — CID 158865986

IUPACtert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCC1c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C19H25N5O2/c1-19(2,3)26-18(25)24(4)15-12-8-11-14(15)17-22-20-16(21-23-17)13-9-6-5-7-10-13/h5-7,9-10,14-15H,8,11-12H2,1-4H3
InChIKeyPSUXVIAKECUNSQ-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.44
Rot. Bonds3

About tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate

tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate (PubChem CID 158865986) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
PubChem CID158865986
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nametert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCCC1c1nnc(-c2ccccc2)nn1
InChIInChI=1S/C19H25N5O2/c1-19(2,3)26-18(25)24(4)15-12-8-11-14(15)17-22-20-16(21-23-17)13-9-6-5-7-10-13/h5-7,9-10,14-15H,8,11-12H2,1-4H3
InChIKeyPSUXVIAKECUNSQ-UHFFFAOYSA-N
XLogP3.44
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate (CID 158865986) is tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate is CN(C(=O)OC(C)(C)C)C1CCCC1c1nnc(-c2ccccc2)nn1.
What is the InChIKey of tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate?
The InChIKey is PSUXVIAKECUNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-19(2,3)26-18(25)24(4)15-12-8-11-14(15)17-22-20-16(21-23-17)13-9-6-5-7-10-13/h5-7,9-10,14-15H,8,11-12H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate?
tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate has a molecular weight of 355.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate is sourced from PubChem (CID 158865986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).