tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate

C16H30N4O3 — CID 171359209

IUPACtert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate
SMILESCc1c(CN(C)C[C@H](O)CN(C)C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C16H30N4O3/c1-12-13(8-17-20(12)7)9-18(5)10-14(21)11-19(6)15(22)23-16(2,3)4/h8,14,21H,9-11H2,1-7H3/t14-/m0/s1
InChIKeyWIKRSAWPQPPUFN-AWEZNQCLSA-N
MW326.44 g/mol
LogP1.39
Rot. Bonds6

About tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate

tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate (PubChem CID 171359209) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate
PubChem CID171359209
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Nametert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate
SMILESCc1c(CN(C)C[C@H](O)CN(C)C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C16H30N4O3/c1-12-13(8-17-20(12)7)9-18(5)10-14(21)11-19(6)15(22)23-16(2,3)4/h8,14,21H,9-11H2,1-7H3/t14-/m0/s1
InChIKeyWIKRSAWPQPPUFN-AWEZNQCLSA-N
XLogP1.39
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate (CID 171359209) is tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate is Cc1c(CN(C)C[C@H](O)CN(C)C(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate?
The InChIKey is WIKRSAWPQPPUFN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-12-13(8-17-20(12)7)9-18(5)10-14(21)11-19(6)15(22)23-16(2,3)4/h8,14,21H,9-11H2,1-7H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate?
tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate has a molecular weight of 326.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(1,5-dimethylpyrazol-4-yl)methyl-methylamino]-2-hydroxypropyl]-N-methylcarbamate is sourced from PubChem (CID 171359209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).