tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate

C13H23N3O3 — CID 171601787

IUPACtert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate
SMILESC[C@H](O)CN(Cc1ccnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-10(17)8-16(12(18)19-13(2,3)4)9-11-6-7-14-15(11)5/h6-7,10,17H,8-9H2,1-5H3/t10-/m0/s1
InChIKeyCQDDDBHSUBKDRX-JTQLQIEISA-N
MW269.35 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate

tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate (PubChem CID 171601787) has the molecular formula C13H23N3O3 and a molecular weight of 269.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate
PubChem CID171601787
Molecular FormulaC13H23N3O3
Molecular Weight269.35 g/mol
Exact Mass269.17
IUPAC Nametert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate
SMILESC[C@H](O)CN(Cc1ccnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23N3O3/c1-10(17)8-16(12(18)19-13(2,3)4)9-11-6-7-14-15(11)5/h6-7,10,17H,8-9H2,1-5H3/t10-/m0/s1
InChIKeyCQDDDBHSUBKDRX-JTQLQIEISA-N
XLogP1.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate (CID 171601787) is tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate is C[C@H](O)CN(Cc1ccnn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate?
The InChIKey is CQDDDBHSUBKDRX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O3/c1-10(17)8-16(12(18)19-13(2,3)4)9-11-6-7-14-15(11)5/h6-7,10,17H,8-9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate?
tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate has a molecular weight of 269.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxypropyl]-N-[(2-methylpyrazol-3-yl)methyl]carbamate is sourced from PubChem (CID 171601787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).