acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate

C12H23N3O4 — CID 126812359

IUPACacetic acid;tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NC1(CCC1)C(=N)N
InChIInChI=1S/C10H19N3O2.C2H4O2/c1-9(2,3)15-8(14)13-10(7(11)12)5-4-6-10;1-2(3)4/h4-6H2,1-3H3,(H3,11,12)(H,13,14);1H3,(H,3,4)
InChIKeyHNYNJEJCIQQILK-UHFFFAOYSA-N
MW273.33 g/mol
LogP—
Rot. Bonds4

About acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate

acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate (PubChem CID 126812359) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is acetic acid;tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate.

Molecular Properties

Compound Nameacetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate
PubChem CID126812359
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nameacetic acid;tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NC1(CCC1)C(=N)N
InChIInChI=1S/C10H19N3O2.C2H4O2/c1-9(2,3)15-8(14)13-10(7(11)12)5-4-6-10;1-2(3)4/h4-6H2,1-3H3,(H3,11,12)(H,13,14);1H3,(H,3,4)
InChIKeyHNYNJEJCIQQILK-UHFFFAOYSA-N
XLogP—
TPSA126.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity308

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate?
The IUPAC name of acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate (CID 126812359) is acetic acid;tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate.
What is the SMILES notation for acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate?
The canonical SMILES for acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate is CC(=O)O.CC(C)(C)OC(=O)NC1(CCC1)C(=N)N.
What is the InChIKey of acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate?
The InChIKey is HNYNJEJCIQQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.C2H4O2/c1-9(2,3)15-8(14)13-10(7(11)12)5-4-6-10;1-2(3)4/h4-6H2,1-3H3,(H3,11,12)(H,13,14);1H3,(H,3,4).
What are the key properties of acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate?
acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate has a molecular weight of 273.33 g/mol, XLogP of not available, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid; tert-butyl N-(1-carbamimidoylcyclobutyl)carbamate is sourced from PubChem (CID 126812359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).