1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea

C12H22N2O3 — CID 122223619

IUPAC1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](OCC)[C@H]1OCC
InChIInChI=1S/C12H22N2O3/c1-4-13-12(15)14-9-7-8-10(16-5-2)11(9)17-6-3/h7-11H,4-6H2,1-3H3,(H2,13,14,15)/t9-,10-,11+/m1/s1
InChIKeyCTZMWEUXLFLKSW-MXWKQRLJSA-N
MW242.32 g/mol
LogP1.05
Rot. Bonds6

About 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea

1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea (PubChem CID 122223619) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea
PubChem CID122223619
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea
SMILESCCNC(=O)N[C@@H]1C=C[C@@H](OCC)[C@H]1OCC
InChIInChI=1S/C12H22N2O3/c1-4-13-12(15)14-9-7-8-10(16-5-2)11(9)17-6-3/h7-11H,4-6H2,1-3H3,(H2,13,14,15)/t9-,10-,11+/m1/s1
InChIKeyCTZMWEUXLFLKSW-MXWKQRLJSA-N
XLogP1.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea?
The IUPAC name of 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea (CID 122223619) is 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea.
What is the SMILES notation for 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea?
The canonical SMILES for 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea is CCNC(=O)N[C@@H]1C=C[C@@H](OCC)[C@H]1OCC.
What is the InChIKey of 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea?
The InChIKey is CTZMWEUXLFLKSW-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-13-12(15)14-9-7-8-10(16-5-2)11(9)17-6-3/h7-11H,4-6H2,1-3H3,(H2,13,14,15)/t9-,10-,11+/m1/s1.
What are the key properties of 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea?
1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea has a molecular weight of 242.32 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,5S)-4,5-diethoxycyclopent-2-en-1-yl]-3-ethylurea is sourced from PubChem (CID 122223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).