ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate

C12H22N2O4 — CID 47187299

IUPACethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate
SMILESCCOC(=O)NCCC(=O)NC(C)C1CCCO1
InChIInChI=1S/C12H22N2O4/c1-3-17-12(16)13-7-6-11(15)14-9(2)10-5-4-8-18-10/h9-10H,3-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyGRRXUTWENZDAJT-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.81
Rot. Bonds6

About ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate

ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate (PubChem CID 47187299) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate
PubChem CID47187299
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate
SMILESCCOC(=O)NCCC(=O)NC(C)C1CCCO1
InChIInChI=1S/C12H22N2O4/c1-3-17-12(16)13-7-6-11(15)14-9(2)10-5-4-8-18-10/h9-10H,3-8H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyGRRXUTWENZDAJT-UHFFFAOYSA-N
XLogP0.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate?
The IUPAC name of ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate (CID 47187299) is ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate?
The canonical SMILES for ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate is CCOC(=O)NCCC(=O)NC(C)C1CCCO1.
What is the InChIKey of ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate?
The InChIKey is GRRXUTWENZDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-17-12(16)13-7-6-11(15)14-9(2)10-5-4-8-18-10/h9-10H,3-8H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate?
ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate has a molecular weight of 258.32 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-oxo-3-[1-(oxolan-2-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 47187299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).