1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea

C18H26N2O3 — CID 125137735

IUPAC1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
SMILESCCO[C@@H]1C[C@H](NC(=O)N(C)Cc2ccccc2)[C@@]12CCCO2
InChIInChI=1S/C18H26N2O3/c1-3-22-16-12-15(18(16)10-7-11-23-18)19-17(21)20(2)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,3,7,10-13H2,1-2H3,(H,19,21)/t15-,16+,18-/m0/s1
InChIKeyJJOFAOOMNPEFEV-JZXOWHBKSA-N
MW318.42 g/mol
LogP2.55
Rot. Bonds5

About 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea

1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea (PubChem CID 125137735) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
PubChem CID125137735
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
SMILESCCO[C@@H]1C[C@H](NC(=O)N(C)Cc2ccccc2)[C@@]12CCCO2
InChIInChI=1S/C18H26N2O3/c1-3-22-16-12-15(18(16)10-7-11-23-18)19-17(21)20(2)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,3,7,10-13H2,1-2H3,(H,19,21)/t15-,16+,18-/m0/s1
InChIKeyJJOFAOOMNPEFEV-JZXOWHBKSA-N
XLogP2.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea with MolForge

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Related Compounds

1-benzyl-3-[(1R,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea
CID 125137737
3-[(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122009899
1-[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-3-(2-thiophen-2-ylethyl)urea
CID 125137683
5-chloro-N-(3-ethoxy-5-oxaspiro[3.4]octan-1-yl)-2-hydroxybenzamide
CID 154737124
4-[[(1S,3R,4R)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]amino]benzonitrile
CID 125137618
N-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1,3-benzoxazol-2-amine
CID 125137648
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352
3-[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 96536559
3-[(3-ethoxyspiro[3.4]octan-1-yl)carbamoyl-methylamino]propanoic acid
CID 122004397
(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-amine
CID 97184743
4-[[benzyl(methyl)carbamoyl]amino]cyclopent-2-ene-1-carboxylic acid
CID 79216968
1-benzyl-1-methyl-3-(2-methylcyclohexyl)urea
CID 51111526

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea (CID 125137735) is 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea is CCO[C@@H]1C[C@H](NC(=O)N(C)Cc2ccccc2)[C@@]12CCCO2.
What is the InChIKey of 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea?
The InChIKey is JJOFAOOMNPEFEV-JZXOWHBKSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-3-22-16-12-15(18(16)10-7-11-23-18)19-17(21)20(2)13-14-8-5-4-6-9-14/h4-6,8-9,15-16H,3,7,10-13H2,1-2H3,(H,19,21)/t15-,16+,18-/m0/s1.
What are the key properties of 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea?
1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea has a molecular weight of 318.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,3R,4S)-3-ethoxy-5-oxaspiro[3.4]octan-1-yl]-1-methylurea is sourced from PubChem (CID 125137735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).