tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate

C16H27N3O3 — CID 86716233

IUPACtert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate
SMILESCn1cc(C(CNC(=O)OC(C)(C)C)C2CCOCC2)cn1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)17-10-14(12-5-7-21-8-6-12)13-9-18-19(4)11-13/h9,11-12,14H,5-8,10H2,1-4H3,(H,17,20)
InChIKeyIKEHDEFDFXSHKV-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate

tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate (PubChem CID 86716233) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate
PubChem CID86716233
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate
SMILESCn1cc(C(CNC(=O)OC(C)(C)C)C2CCOCC2)cn1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)17-10-14(12-5-7-21-8-6-12)13-9-18-19(4)11-13/h9,11-12,14H,5-8,10H2,1-4H3,(H,17,20)
InChIKeyIKEHDEFDFXSHKV-UHFFFAOYSA-N
XLogP2.45
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate (CID 86716233) is tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate is Cn1cc(C(CNC(=O)OC(C)(C)C)C2CCOCC2)cn1.
What is the InChIKey of tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate?
The InChIKey is IKEHDEFDFXSHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)17-10-14(12-5-7-21-8-6-12)13-9-18-19(4)11-13/h9,11-12,14H,5-8,10H2,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate?
tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1-methylpyrazol-4-yl)-2-(oxan-4-yl)ethyl]carbamate is sourced from PubChem (CID 86716233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).