[(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone

C18H29NO3S — CID 97477603

IUPAC[(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC[C@]2(C[C@@H](OCC3CCC3)CO2)C1
InChIInChI=1S/C18H29NO3S/c20-17(15-4-8-23-9-5-15)19-7-6-18(13-19)10-16(12-22-18)21-11-14-2-1-3-14/h14-16H,1-13H2/t16-,18+/m1/s1
InChIKeyMVXJRPFBZPOYIH-AEFFLSMTSA-N
MW339.50 g/mol
LogP2.71
Rot. Bonds4

About [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone

[(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone (PubChem CID 97477603) has the molecular formula C18H29NO3S and a molecular weight of 339.50 g/mol. Its IUPAC name is [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone
PubChem CID97477603
Molecular FormulaC18H29NO3S
Molecular Weight339.50 g/mol
Exact Mass339.19
IUPAC Name[(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone
SMILESO=C(C1CCSCC1)N1CC[C@]2(C[C@@H](OCC3CCC3)CO2)C1
InChIInChI=1S/C18H29NO3S/c20-17(15-4-8-23-9-5-15)19-7-6-18(13-19)10-16(12-22-18)21-11-14-2-1-3-14/h14-16H,1-13H2/t16-,18+/m1/s1
InChIKeyMVXJRPFBZPOYIH-AEFFLSMTSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone (CID 97477603) is [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone is O=C(C1CCSCC1)N1CC[C@]2(C[C@@H](OCC3CCC3)CO2)C1.
What is the InChIKey of [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone?
The InChIKey is MVXJRPFBZPOYIH-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H29NO3S/c20-17(15-4-8-23-9-5-15)19-7-6-18(13-19)10-16(12-22-18)21-11-14-2-1-3-14/h14-16H,1-13H2/t16-,18+/m1/s1.
What are the key properties of [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone?
[(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone has a molecular weight of 339.50 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(cyclobutylmethoxy)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-(thian-4-yl)methanone is sourced from PubChem (CID 97477603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).