(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

C18H27NO2S — CID 97419175

IUPAC(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESc1cc(CN2CCC3(CC2)C[C@H](OCC2CCC2)CO3)cs1
InChIInChI=1S/C18H27NO2S/c1-2-15(3-1)12-20-17-10-18(21-13-17)5-7-19(8-6-18)11-16-4-9-22-14-16/h4,9,14-15,17H,1-3,5-8,10-13H2/t17-/m0/s1
InChIKeyIIEBPPNCHOMCPM-KRWDZBQOSA-N
MW321.49 g/mol
LogP3.69
Rot. Bonds5

About (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane

(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 97419175) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
PubChem CID97419175
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
SMILESc1cc(CN2CCC3(CC2)C[C@H](OCC2CCC2)CO3)cs1
InChIInChI=1S/C18H27NO2S/c1-2-15(3-1)12-20-17-10-18(21-13-17)5-7-19(8-6-18)11-16-4-9-22-14-16/h4,9,14-15,17H,1-3,5-8,10-13H2/t17-/m0/s1
InChIKeyIIEBPPNCHOMCPM-KRWDZBQOSA-N
XLogP3.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(cyclobutylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97419173
(3S)-3-(cyclopropylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97477123
(3S)-3-(pyridin-3-ylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97394954
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
(3S)-3-(cyclopropylmethoxy)-8-[(3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 97418851
1-pyrrolidin-1-yl-2-[9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]ethanone
CID 91919407
N-propan-2-yl-2-[8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide
CID 118742419
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419962
(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97419940
(3R)-8-(cyclobutylmethyl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97419083
3-(cyclopropylmethoxy)-8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131639428
(3R)-8-[(2-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97418922

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane (CID 97419175) is (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is c1cc(CN2CCC3(CC2)C[C@H](OCC2CCC2)CO3)cs1.
What is the InChIKey of (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is IIEBPPNCHOMCPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-2-15(3-1)12-20-17-10-18(21-13-17)5-7-19(8-6-18)11-16-4-9-22-14-16/h4,9,14-15,17H,1-3,5-8,10-13H2/t17-/m0/s1.
What are the key properties of (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane?
(3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 321.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(cyclobutylmethoxy)-8-(thiophen-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 97419175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).