1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea

C12H24N2O2 — CID 75511115

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-5-13-11(15)14-8-9-6-7-16-10(9)12(2,3)4/h9-10H,5-8H2,1-4H3,(H2,13,14,15)/t9-,10+/m1/s1
InChIKeyCRYXLEAETRFWRM-ZJUUUORDSA-N
MW228.34 g/mol
LogP1.76
Rot. Bonds3

About 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea (PubChem CID 75511115) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea
PubChem CID75511115
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-5-13-11(15)14-8-9-6-7-16-10(9)12(2,3)4/h9-10H,5-8H2,1-4H3,(H2,13,14,15)/t9-,10+/m1/s1
InChIKeyCRYXLEAETRFWRM-ZJUUUORDSA-N
XLogP1.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea (CID 75511115) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea is CCNC(=O)NC[C@H]1CCO[C@@H]1C(C)(C)C.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea?
The InChIKey is CRYXLEAETRFWRM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-13-11(15)14-8-9-6-7-16-10(9)12(2,3)4/h9-10H,5-8H2,1-4H3,(H2,13,14,15)/t9-,10+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea has a molecular weight of 228.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 75511115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).