(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol

C19H31NO3S — CID 133130332

IUPAC(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCC(C)Cc1ccc(CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)s1
InChIInChI=1S/C19H31NO3S/c1-14(2)11-15-3-4-16(24-15)13-20-7-5-19(6-8-20)17(22)12-18(19)23-10-9-21/h3-4,14,17-18,21-22H,5-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyFRWMXGMGSPHILU-ZWKOTPCHSA-N
MW353.53 g/mol
LogP2.67
Rot. Bonds7

About (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol

(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 133130332) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID133130332
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Name(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCC(C)Cc1ccc(CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)s1
InChIInChI=1S/C19H31NO3S/c1-14(2)11-15-3-4-16(24-15)13-20-7-5-19(6-8-20)17(22)12-18(19)23-10-9-21/h3-4,14,17-18,21-22H,5-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyFRWMXGMGSPHILU-ZWKOTPCHSA-N
XLogP2.67
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 70712874
(1R,3S)-3-(2-aminoethoxy)-7-[(5-phenylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 70771488
(1R,3S)-3-(2-aminoethoxy)-7-[(5-cyclohexylthiophen-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol;dihydrochloride
CID 154896596
4-[[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]methyl]-N-methylbenzamide
CID 133122927
(1S,3R)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 133130472
(1R,3S)-3-(2-hydroxyethoxy)-7-(3-phenylprop-2-enyl)-7-azaspiro[3.5]nonan-1-ol
CID 91940370
(1R,3S)-3-(2-hydroxyethoxy)-7-[(E)-3-phenylprop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 72884937
(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 133133029
[(1S,3R)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 133134947
7-benzyl-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457282
7-[(4-chlorophenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457307
(3R,4R)-4-fluoro-1-[[5-(2-methylpropyl)thiophen-2-yl]methyl]pyrrolidin-3-ol
CID 131946906

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (CID 133130332) is (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is CC(C)Cc1ccc(CN2CCC3(CC2)[C@@H](O)C[C@H]3OCCO)s1.
What is the InChIKey of (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is FRWMXGMGSPHILU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-14(2)11-15-3-4-16(24-15)13-20-7-5-19(6-8-20)17(22)12-18(19)23-10-9-21/h3-4,14,17-18,21-22H,5-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 353.53 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 133130332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).