tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate

C12H21N3O4 — CID 162376594

IUPACtert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
SMILESCn1ccc(C(CCO)N(O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-11(17)15(18)10(6-8-16)9-5-7-14(4)13-9/h5,7,10,16,18H,6,8H2,1-4H3
InChIKeyGWRPPFJAWCYIFW-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.47
Rot. Bonds4

About tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate

tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate (PubChem CID 162376594) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
PubChem CID162376594
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Nametert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate
SMILESCn1ccc(C(CCO)N(O)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C12H21N3O4/c1-12(2,3)19-11(17)15(18)10(6-8-16)9-5-7-14(4)13-9/h5,7,10,16,18H,6,8H2,1-4H3
InChIKeyGWRPPFJAWCYIFW-UHFFFAOYSA-N
XLogP1.47
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate (CID 162376594) is tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate is Cn1ccc(C(CCO)N(O)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
The InChIKey is GWRPPFJAWCYIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-12(2,3)19-11(17)15(18)10(6-8-16)9-5-7-14(4)13-9/h5,7,10,16,18H,6,8H2,1-4H3.
What are the key properties of tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate?
tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate has a molecular weight of 271.32 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hydroxy-N-[3-hydroxy-1-(1-methylpyrazol-3-yl)propyl]carbamate is sourced from PubChem (CID 162376594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).