tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate

C16H27N3O3 — CID 144624846

IUPACtert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate
SMILESCn1nccc1CC1(O)CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O3/c1-15(2,3)22-14(20)18-12-5-8-16(21,9-6-12)11-13-7-10-17-19(13)4/h7,10,12,21H,5-6,8-9,11H2,1-4H3,(H,18,20)
InChIKeyDAMJKGOZIHICST-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate

tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate (PubChem CID 144624846) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate
PubChem CID144624846
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate
SMILESCn1nccc1CC1(O)CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H27N3O3/c1-15(2,3)22-14(20)18-12-5-8-16(21,9-6-12)11-13-7-10-17-19(13)4/h7,10,12,21H,5-6,8-9,11H2,1-4H3,(H,18,20)
InChIKeyDAMJKGOZIHICST-UHFFFAOYSA-N
XLogP2.16
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate (CID 144624846) is tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate is Cn1nccc1CC1(O)CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate?
The InChIKey is DAMJKGOZIHICST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-15(2,3)22-14(20)18-12-5-8-16(21,9-6-12)11-13-7-10-17-19(13)4/h7,10,12,21H,5-6,8-9,11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate?
tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-hydroxy-4-[(2-methylpyrazol-3-yl)methyl]cyclohexyl]carbamate is sourced from PubChem (CID 144624846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).