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

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Related Compounds

tert-butyl 4-(4-amino-1H-pyrazol-1-yl)piperidine-1-carboxylate
CID 27281520
rac-tert-butyl N-[(3R,4S)-4-(4-amino-1H-pyrazol-1-yl)oxolan-3-yl]carbamate
CID 132388300
tert-Butyl 3-(4-amino-1H-pyrazol-1-yl)pyrrolidine-1-carboxylate
CID 46738147
tert-butyl (2-(4-amino-1H-pyrazol-1-yl)ethyl)carbamate
CID 70984316
tert-butyl (3-(4-amino-1H-pyrazol-1-yl)propyl)carbamate
CID 84728083
3-(4-amino-1H-pyrazol-1-yl)pyrrolidin-2-one
CID 137698641
1-(1-Propan-2-ylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 71830382
3-amino-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 54594203
3-amino-5-methyl-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one
CID 56807128
4-amino-1-(1-methyl-1H-pyrazol-4-yl)pyrrolidin-2-one dihydrochloride
CID 102567267
tert-butyl (2S)-2-[(1-ethylpyrazol-4-yl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 53616829
1-(1-Cyclopropyl-5-oxopyrrolidin-3-yl)-3-(1-ethylpyrazol-4-yl)urea
CID 71863655

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).