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

C15H22ClNO3S — CID 70712874

IUPAC(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
SMILESOCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(Cl)s1)CC2
InChIInChI=1S/C15H22ClNO3S/c16-14-2-1-11(21-14)10-17-5-3-15(4-6-17)12(19)9-13(15)20-8-7-18/h1-2,12-13,18-19H,3-10H2/t12-,13+/m1/s1
InChIKeyASZRNVIZKVRRTA-OLZOCXBDSA-N
MW331.87 g/mol
LogP2.13
Rot. Bonds5

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

(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol (PubChem CID 70712874) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
PubChem CID70712874
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
SMILESOCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(Cl)s1)CC2
InChIInChI=1S/C15H22ClNO3S/c16-14-2-1-11(21-14)10-17-5-3-15(4-6-17)12(19)9-13(15)20-8-7-18/h1-2,12-13,18-19H,3-10H2/t12-,13+/m1/s1
InChIKeyASZRNVIZKVRRTA-OLZOCXBDSA-N
XLogP2.13
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,3R)-3-(2-hydroxyethoxy)-7-[[5-(2-methylpropyl)thiophen-2-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
CID 133130332
(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
(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)-7-[(4-fluoro-3-methoxyphenyl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol
CID 133130472
7-[(4-chlorophenyl)methyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457307
7-benzyl-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
CID 111457282
(1S,3R)-3-(2-hydroxyethoxy)-7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-7-azaspiro[3.5]nonan-1-ol
CID 133133029
(5-chlorothiophen-2-yl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 97216107
[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]methanol
CID 51080740

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol (CID 70712874) is (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol is OCCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(Cl)s1)CC2.
What is the InChIKey of (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is ASZRNVIZKVRRTA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c16-14-2-1-11(21-14)10-17-5-3-15(4-6-17)12(19)9-13(15)20-8-7-18/h1-2,12-13,18-19H,3-10H2/t12-,13+/m1/s1.
What are the key properties of (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 331.87 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-7-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 70712874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).