(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

C18H29NO2S — CID 97418617

IUPAC(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCCOC[C@@H]1COCCC12CCN(Cc1ccc(C)s1)CC2
InChIInChI=1S/C18H29NO2S/c1-3-20-13-16-14-21-11-8-18(16)6-9-19(10-7-18)12-17-5-4-15(2)22-17/h4-5,16H,3,6-14H2,1-2H3/t16-/m1/s1
InChIKeyPVRATHAPZBCMPG-MRXNPFEDSA-N
MW323.50 g/mol
LogP3.71
Rot. Bonds5

About (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane (PubChem CID 97418617) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
PubChem CID97418617
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
SMILESCCOC[C@@H]1COCCC12CCN(Cc1ccc(C)s1)CC2
InChIInChI=1S/C18H29NO2S/c1-3-20-13-16-14-21-11-8-18(16)6-9-19(10-7-18)12-17-5-4-15(2)22-17/h4-5,16H,3,6-14H2,1-2H3/t16-/m1/s1
InChIKeyPVRATHAPZBCMPG-MRXNPFEDSA-N
XLogP3.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane with MolForge

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Related Compounds

5-(ethoxymethyl)-9-(quinolin-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 131663178
(5S)-5-(methoxymethyl)-9-[(2-methylphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97475433
(5S)-5-(methoxymethyl)-9-[(5-methylfuran-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97418481
(5S)-5-(cyclopropylmethoxymethyl)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
CID 97477164
1-[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-3-phenylpropan-1-one
CID 97418632
4-ethyl-1-[(5-methylthiophen-2-yl)methyl]piperidine
CID 70894300
[(5S)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylpyrazol-3-yl)methanone
CID 97474457
2-(dimethylamino)-1-[5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 131644047
2-(cyclohexen-1-yl)-1-[5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 118738883
cyclohexen-1-yl-[(5R)-5-(ethoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97418659
4a-(ethoxymethyl)-6-[(5-methylthiophen-2-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 131640960
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane (CID 97418617) is (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane is CCOC[C@@H]1COCCC12CCN(Cc1ccc(C)s1)CC2.
What is the InChIKey of (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
The InChIKey is PVRATHAPZBCMPG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-3-20-13-16-14-21-11-8-18(16)6-9-19(10-7-18)12-17-5-4-15(2)22-17/h4-5,16H,3,6-14H2,1-2H3/t16-/m1/s1.
What are the key properties of (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane?
(5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane has a molecular weight of 323.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(ethoxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 97418617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).