(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane

C17H25NO2S — CID 97419940

IUPAC(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccsc1CN1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C17H25NO2S/c1-13-4-7-21-16(13)9-18-6-5-17(12-18)8-15(11-20-17)19-10-14-2-3-14/h4,7,14-15H,2-3,5-6,8-12H2,1H3/t15-,17+/m1/s1
InChIKeyAFWKEIRLIQZGDZ-WBVHZDCISA-N
MW307.46 g/mol
LogP3.22
Rot. Bonds5

About (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane

(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane (PubChem CID 97419940) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane.

Molecular Properties

Compound Name(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
PubChem CID97419940
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane
SMILESCc1ccsc1CN1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1
InChIInChI=1S/C17H25NO2S/c1-13-4-7-21-16(13)9-18-6-5-17(12-18)8-15(11-20-17)19-10-14-2-3-14/h4,7,14-15H,2-3,5-6,8-12H2,1H3/t15-,17+/m1/s1
InChIKeyAFWKEIRLIQZGDZ-WBVHZDCISA-N
XLogP3.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane with MolForge

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Related Compounds

3-(cyclopropylmethoxy)-7-[(6-methyl-2-pyridinyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 134076676
2-[(3-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane
CID 131649957
(3R,5S)-7-[(4-methylphenyl)methyl]-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97419962
(3S,5S)-3-(cyclopropylmethoxy)-7-[(2-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97477567
3-(cyclopropylmethoxy)-8-[(5-methylthiophen-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane
CID 131645179
(3S,5S)-3-(cyclopropylmethoxy)-9-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97419713
(3R,5S)-3-methoxy-9-[(3-methylthiophen-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155828698
(8S)-8-ethoxy-2-[(3-methylthiophen-2-yl)methyl]-5-oxa-2-azaspiro[3.5]nonane
CID 124912592
(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835478
(3R,5S)-3-(cyclopropylmethoxy)-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-oxa-9-azaspiro[4.5]decane
CID 97485654
(3S)-3-(cyclopropylmethoxy)-8-(furan-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97477123
(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 (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
The IUPAC name of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane (CID 97419940) is (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane.
What is the SMILES notation for (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
The canonical SMILES for (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane is Cc1ccsc1CN1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1.
What is the InChIKey of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
The InChIKey is AFWKEIRLIQZGDZ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-4-7-21-16(13)9-18-6-5-17(12-18)8-15(11-20-17)19-10-14-2-3-14/h4,7,14-15H,2-3,5-6,8-12H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane?
(3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane has a molecular weight of 307.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(cyclopropylmethoxy)-7-[(3-methylthiophen-2-yl)methyl]-1-oxa-7-azaspiro[4.4]nonane is sourced from PubChem (CID 97419940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).