1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

C16H26N2O3 — CID 129432744

IUPAC1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)C12CCC2
InChIInChI=1S/C16H26N2O3/c1-2-20-14-9-13(16(14)6-3-7-16)18-15(19)17-11-8-10-4-5-12(11)21-10/h10-14H,2-9H2,1H3,(H2,17,18,19)/t10-,11+,12-,13-,14-/m1/s1
InChIKeyCEYLBUOEZOWPFB-XVIXHAIJSA-N
MW294.40 g/mol
LogP1.95
Rot. Bonds4

About 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (PubChem CID 129432744) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
PubChem CID129432744
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
SMILESCCO[C@@H]1C[C@@H](NC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)C12CCC2
InChIInChI=1S/C16H26N2O3/c1-2-20-14-9-13(16(14)6-3-7-16)18-15(19)17-11-8-10-4-5-12(11)21-10/h10-14H,2-9H2,1H3,(H2,17,18,19)/t10-,11+,12-,13-,14-/m1/s1
InChIKeyCEYLBUOEZOWPFB-XVIXHAIJSA-N
XLogP1.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea with MolForge

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Related Compounds

1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129378642
1-[(1S,3R)-3-ethoxyspiro[3.4]octan-1-yl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849960
4-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122003623
2-[(3-ethoxyspiro[3.3]heptan-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976421
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478
3-amino-N-(3-ethoxyspiro[3.3]heptan-1-yl)propanamide
CID 119334931
2-amino-N-(3-ethoxyspiro[3.3]heptan-1-yl)-3-methylpentanamide
CID 119803509
N-(3-ethoxyspiro[3.3]heptan-1-yl)-2-(1-hydroxycyclopentyl)acetamide
CID 111540303
1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-[(1-propylcyclopropyl)methyl]urea
CID 71919296
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
5-[[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]carbamoyl]furan-2-carboxylic acid
CID 124683900
N-(3-ethoxyspiro[3.4]octan-1-yl)-2-(methylamino)acetamide
CID 119794737

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The IUPAC name of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea (CID 129432744) is 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea.
What is the SMILES notation for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The canonical SMILES for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is CCO[C@@H]1C[C@@H](NC(=O)N[C@H]2C[C@H]3CC[C@H]2O3)C12CCC2.
What is the InChIKey of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
The InChIKey is CEYLBUOEZOWPFB-XVIXHAIJSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-2-20-14-9-13(16(14)6-3-7-16)18-15(19)17-11-8-10-4-5-12(11)21-10/h10-14H,2-9H2,1H3,(H2,17,18,19)/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea?
1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea has a molecular weight of 294.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea is sourced from PubChem (CID 129432744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).