1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea

C18H26N2O3 — CID 95934147

IUPAC1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
SMILESCCO[C@H]1C[C@@H](NC(=O)NCc2cccc(CO)c2)C12CCC2
InChIInChI=1S/C18H26N2O3/c1-2-23-16-10-15(18(16)7-4-8-18)20-17(22)19-11-13-5-3-6-14(9-13)12-21/h3,5-6,9,15-16,21H,2,4,7-8,10-12H2,1H3,(H2,19,20,22)/t15-,16+/m1/s1
InChIKeyKMIFXTYCCIHCTO-CVEARBPZSA-N
MW318.42 g/mol
LogP2.33
Rot. Bonds6

About 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea

1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 95934147) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
PubChem CID95934147
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea
SMILESCCO[C@H]1C[C@@H](NC(=O)NCc2cccc(CO)c2)C12CCC2
InChIInChI=1S/C18H26N2O3/c1-2-23-16-10-15(18(16)7-4-8-18)20-17(22)19-11-13-5-3-6-14(9-13)12-21/h3,5-6,9,15-16,21H,2,4,7-8,10-12H2,1H3,(H2,19,20,22)/t15-,16+/m1/s1
InChIKeyKMIFXTYCCIHCTO-CVEARBPZSA-N
XLogP2.33
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1S,3S)-3-ethoxyspiro[3.5]nonan-1-yl]urea
CID 95784357
3-ethoxy-N-[(3-methoxyphenyl)methyl]spiro[3.3]heptan-1-amine
CID 65294565
[3-[[(3-ethoxy-2-ethyl-2-methylcyclobutyl)amino]methyl]phenyl]methanol
CID 107229736
3-[[[(1R,3S)-3-ethoxyspiro[3.5]nonan-1-yl]amino]methyl]phenol
CID 95971660
3-[(3-ethoxyspiro[3.3]heptan-1-yl)amino]benzoic acid
CID 65295482
3-amino-N-(3-ethoxyspiro[3.4]octan-1-yl)benzamide
CID 119794751
3-[[[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]amino]methyl]-N-methylbenzenesulfonamide
CID 97336126
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
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]urea
CID 71925662
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)urea
CID 91644698

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea (CID 95934147) is 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea is CCO[C@H]1C[C@@H](NC(=O)NCc2cccc(CO)c2)C12CCC2.
What is the InChIKey of 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is KMIFXTYCCIHCTO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-23-16-10-15(18(16)7-4-8-18)20-17(22)19-11-13-5-3-6-14(9-13)12-21/h3,5-6,9,15-16,21H,2,4,7-8,10-12H2,1H3,(H2,19,20,22)/t15-,16+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea?
1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 318.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-[[3-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 95934147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).