1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea

C16H28N2O3 — CID 95967390

IUPAC1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)N[C@@H](CCO)C2CC2)C12CCC2
InChIInChI=1S/C16H28N2O3/c1-2-21-14-10-13(16(14)7-3-8-16)18-15(20)17-12(6-9-19)11-4-5-11/h11-14,19H,2-10H2,1H3,(H2,17,18,20)/t12-,13-,14+/m0/s1
InChIKeyHMIRQPLIXWIMPJ-MELADBBJSA-N
MW296.41 g/mol
LogP1.79
Rot. Bonds7

About 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea

1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea (PubChem CID 95967390) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
PubChem CID95967390
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea
SMILESCCO[C@@H]1C[C@H](NC(=O)N[C@@H](CCO)C2CC2)C12CCC2
InChIInChI=1S/C16H28N2O3/c1-2-21-14-10-13(16(14)7-3-8-16)18-15(20)17-12(6-9-19)11-4-5-11/h11-14,19H,2-10H2,1H3,(H2,17,18,20)/t12-,13-,14+/m0/s1
InChIKeyHMIRQPLIXWIMPJ-MELADBBJSA-N
XLogP1.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea (CID 95967390) is 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea is CCO[C@@H]1C[C@H](NC(=O)N[C@@H](CCO)C2CC2)C12CCC2.
What is the InChIKey of 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
The InChIKey is HMIRQPLIXWIMPJ-MELADBBJSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-21-14-10-13(16(14)7-3-8-16)18-15(20)17-12(6-9-19)11-4-5-11/h11-14,19H,2-10H2,1H3,(H2,17,18,20)/t12-,13-,14+/m0/s1.
What are the key properties of 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea?
1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea has a molecular weight of 296.41 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopropyl-3-hydroxypropyl]-3-[(1S,3R)-3-ethoxyspiro[3.3]heptan-1-yl]urea is sourced from PubChem (CID 95967390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).