tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate

C17H30N4O2 — CID 99792041

IUPACtert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate
SMILESCc1c(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)cnn1C
InChIInChI=1S/C17H30N4O2/c1-13-14(10-19-20(13)6)9-18-11-17(5)7-8-21(12-17)15(22)23-16(2,3)4/h10,18H,7-9,11-12H2,1-6H3/t17-/m1/s1
InChIKeyIQSPILWANGUAMU-QGZVFWFLSA-N
MW322.45 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 99792041) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID99792041
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate
SMILESCc1c(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)cnn1C
InChIInChI=1S/C17H30N4O2/c1-13-14(10-19-20(13)6)9-18-11-17(5)7-8-21(12-17)15(22)23-16(2,3)4/h10,18H,7-9,11-12H2,1-6H3/t17-/m1/s1
InChIKeyIQSPILWANGUAMU-QGZVFWFLSA-N
XLogP2.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(aminomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 71305923
tert-butyl 1-(piperidin-4-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 121552363
tert-butyl 3-((methylamino)methyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 132398472
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-5-yl)methyl]carbamate
CID 146082048
8-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-ethylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70787666
3-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72847360
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 99606833
tert-butyl (4R)-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpyrrolidine-1-carboxylate
CID 164630510
tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate
CID 164636991
tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate
CID 171359209
tert-Butyl 2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate
CID 68268584
Tert-butyl 1-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 126570108

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate (CID 99792041) is tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate is Cc1c(CNC[C@@]2(C)CCN(C(=O)OC(C)(C)C)C2)cnn1C.
What is the InChIKey of tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is IQSPILWANGUAMU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-13-14(10-19-20(13)6)9-18-11-17(5)7-8-21(12-17)15(22)23-16(2,3)4/h10,18H,7-9,11-12H2,1-6H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 99792041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).