tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate

C12H21NO3 — CID 87717529

IUPACtert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCC=O)C1CC1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13(10-6-7-10)8-4-5-9-14/h9-10H,4-8H2,1-3H3
InChIKeyZLWOOXWVIVCYIL-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.37
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate

tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate (PubChem CID 87717529) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate
PubChem CID87717529
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCC=O)C1CC1
InChIInChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13(10-6-7-10)8-4-5-9-14/h9-10H,4-8H2,1-3H3
InChIKeyZLWOOXWVIVCYIL-UHFFFAOYSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate (CID 87717529) is tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate is CC(C)(C)OC(=O)N(CCCC=O)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate?
The InChIKey is ZLWOOXWVIVCYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13(10-6-7-10)8-4-5-9-14/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate?
tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-(4-oxobutyl)carbamate is sourced from PubChem (CID 87717529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).