tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate

C12H23NO4 — CID 134453094

IUPACtert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(CCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-10(15)9-13(7-5-6-8-14)11(16)17-12(2,3)4/h14H,5-9H2,1-4H3
InChIKeyBIHXPWSIAAPFNX-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.59
Rot. Bonds6

About tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate

tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate (PubChem CID 134453094) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate
PubChem CID134453094
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate
SMILESCC(=O)CN(CCCCO)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO4/c1-10(15)9-13(7-5-6-8-14)11(16)17-12(2,3)4/h14H,5-9H2,1-4H3
InChIKeyBIHXPWSIAAPFNX-UHFFFAOYSA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate?
The IUPAC name of tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate (CID 134453094) is tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate?
The canonical SMILES for tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate is CC(=O)CN(CCCCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate?
The InChIKey is BIHXPWSIAAPFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-10(15)9-13(7-5-6-8-14)11(16)17-12(2,3)4/h14H,5-9H2,1-4H3.
What are the key properties of tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate?
tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate has a molecular weight of 245.32 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-hydroxybutyl)-N-(2-oxopropyl)carbamate is sourced from PubChem (CID 134453094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).