1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C16H28N2O3 — CID 75376201

IUPAC1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCCOC1CC(NC(=O)NCC2(CO)CC2)C12CCCC2
InChIInChI=1S/C16H28N2O3/c1-2-21-13-9-12(16(13)5-3-4-6-16)18-14(20)17-10-15(11-19)7-8-15/h12-13,19H,2-11H2,1H3,(H2,17,18,20)
InChIKeyNWDPUZQIRZQPJB-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.80
Rot. Bonds6

About 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 75376201) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID75376201
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCCOC1CC(NC(=O)NCC2(CO)CC2)C12CCCC2
InChIInChI=1S/C16H28N2O3/c1-2-21-13-9-12(16(13)5-3-4-6-16)18-14(20)17-10-15(11-19)7-8-15/h12-13,19H,2-11H2,1H3,(H2,17,18,20)
InChIKeyNWDPUZQIRZQPJB-UHFFFAOYSA-N
XLogP1.80
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 75376201) is 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is CCOC1CC(NC(=O)NCC2(CO)CC2)C12CCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is NWDPUZQIRZQPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-21-13-9-12(16(13)5-3-4-6-16)18-14(20)17-10-15(11-19)7-8-15/h12-13,19H,2-11H2,1H3,(H2,17,18,20).
What are the key properties of 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 296.41 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.4]octan-1-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 75376201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).