tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate

C13H20N4O3 — CID 164640236

IUPACtert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCn1cc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)cn1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)15-9-5-11(18)17(7-9)10-6-14-16(4)8-10/h6,8-9H,5,7H2,1-4H3,(H,15,19)/t9-/m0/s1
InChIKeyHOENWPPIYMVVGG-VIFPVBQESA-N
MW280.33 g/mol
LogP1.05
Rot. Bonds2

About tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 164640236) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate
PubChem CID164640236
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate
SMILESCn1cc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)cn1
InChIInChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)15-9-5-11(18)17(7-9)10-6-14-16(4)8-10/h6,8-9H,5,7H2,1-4H3,(H,15,19)/t9-/m0/s1
InChIKeyHOENWPPIYMVVGG-VIFPVBQESA-N
XLogP1.05
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate (CID 164640236) is tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate is Cn1cc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)cn1.
What is the InChIKey of tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is HOENWPPIYMVVGG-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O3/c1-13(2,3)20-12(19)15-9-5-11(18)17(7-9)10-6-14-16(4)8-10/h6,8-9H,5,7H2,1-4H3,(H,15,19)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 280.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164640236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).