1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea

C15H26N2O2 — CID 129000661

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NC1CC=CC1
InChIInChI=1S/C15H26N2O2/c1-15(2,3)13-11(8-9-19-13)10-16-14(18)17-12-6-4-5-7-12/h4-5,11-13H,6-10H2,1-3H3,(H2,16,17,18)/t11-,13+/m1/s1
InChIKeyBYOPHFJNSPXWMB-YPMHNXCESA-N
MW266.38 g/mol
LogP2.46
Rot. Bonds3

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

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea (PubChem CID 129000661) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea
PubChem CID129000661
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NC1CC=CC1
InChIInChI=1S/C15H26N2O2/c1-15(2,3)13-11(8-9-19-13)10-16-14(18)17-12-6-4-5-7-12/h4-5,11-13H,6-10H2,1-3H3,(H2,16,17,18)/t11-,13+/m1/s1
InChIKeyBYOPHFJNSPXWMB-YPMHNXCESA-N
XLogP2.46
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea (CID 129000661) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea is CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NC1CC=CC1.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea?
The InChIKey is BYOPHFJNSPXWMB-YPMHNXCESA-N. The full InChI is InChI=1S/C15H26N2O2/c1-15(2,3)13-11(8-9-19-13)10-16-14(18)17-12-6-4-5-7-12/h4-5,11-13H,6-10H2,1-3H3,(H2,16,17,18)/t11-,13+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-cyclopent-3-en-1-ylurea has a molecular weight of 266.38 g/mol, XLogP of 2.46, 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-cyclopent-3-en-1-ylurea is sourced from PubChem (CID 129000661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).