tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate

C17H31N3O3 — CID 106508417

IUPACtert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccn(C(C)C)n1
InChIInChI=1S/C17H31N3O3/c1-7-17(12-21,11-18-15(22)23-16(4,5)6)10-14-8-9-20(19-14)13(2)3/h8-9,13,21H,7,10-12H2,1-6H3,(H,18,22)
InChIKeyJWZAEOCKRWECMH-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate (PubChem CID 106508417) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate
PubChem CID106508417
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate
SMILESCCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccn(C(C)C)n1
InChIInChI=1S/C17H31N3O3/c1-7-17(12-21,11-18-15(22)23-16(4,5)6)10-14-8-9-20(19-14)13(2)3/h8-9,13,21H,7,10-12H2,1-6H3,(H,18,22)
InChIKeyJWZAEOCKRWECMH-UHFFFAOYSA-N
XLogP2.92
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-[(3,4-dimethylphenyl)methyl]-2-(hydroxymethyl)butyl]carbamate
CID 106508415
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]propyl]carbamate
CID 107248510
diethyl 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]propanedioate
CID 103972554
2,3-dimethyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 64770980
tert-butyl N-[(1-ethylpyrazol-3-yl)methyl]carbamate
CID 163355422
N-(2-methoxyethyl)-2,2-dimethyl-3-(1-propan-2-ylpyrazol-3-yl)propan-1-amine
CID 64772125
tert-butyl N-[2-(4-fluorophenyl)-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106506024
tert-butyl N-[2-ethyl-2-(hydroxymethyl)-4-phenylmethoxybutyl]carbamate
CID 130537205
tert-butyl N-[1-hydroxy-3-[(1-propan-2-ylpyrazol-3-yl)carbamoylamino]propan-2-yl]carbamate
CID 138047938
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106507980
2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 64771433

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate (CID 106508417) is tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate is CCC(CO)(CNC(=O)OC(C)(C)C)Cc1ccn(C(C)C)n1.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate?
The InChIKey is JWZAEOCKRWECMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-7-17(12-21,11-18-15(22)23-16(4,5)6)10-14-8-9-20(19-14)13(2)3/h8-9,13,21H,7,10-12H2,1-6H3,(H,18,22).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate has a molecular weight of 325.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-2-[(1-propan-2-ylpyrazol-3-yl)methyl]butyl]carbamate is sourced from PubChem (CID 106508417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).