tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate

C16H23N5O3 — CID 157098587

IUPACtert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate
SMILESCN1C(=O)N2CC(n3cc(CNC(=O)OC(C)(C)C)cn3)=CC1C2
InChIInChI=1S/C16H23N5O3/c1-16(2,3)24-14(22)17-6-11-7-18-21(8-11)13-5-12-9-20(10-13)15(23)19(12)4/h5,7-8,12H,6,9-10H2,1-4H3,(H,17,22)
InChIKeyXCRBLOPRDSOBCB-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.50
Rot. Bonds3

About tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate (PubChem CID 157098587) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate
PubChem CID157098587
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Nametert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate
SMILESCN1C(=O)N2CC(n3cc(CNC(=O)OC(C)(C)C)cn3)=CC1C2
InChIInChI=1S/C16H23N5O3/c1-16(2,3)24-14(22)17-6-11-7-18-21(8-11)13-5-12-9-20(10-13)15(23)19(12)4/h5,7-8,12H,6,9-10H2,1-4H3,(H,17,22)
InChIKeyXCRBLOPRDSOBCB-UHFFFAOYSA-N
XLogP1.50
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate (CID 157098587) is tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate is CN1C(=O)N2CC(n3cc(CNC(=O)OC(C)(C)C)cn3)=CC1C2.
What is the InChIKey of tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate?
The InChIKey is XCRBLOPRDSOBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-16(2,3)24-14(22)17-6-11-7-18-21(8-11)13-5-12-9-20(10-13)15(23)19(12)4/h5,7-8,12H,6,9-10H2,1-4H3,(H,17,22).
What are the key properties of tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-3-yl)pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 157098587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).