(1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

C16H28N2O3S — CID 124628327

IUPAC(1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)NCC1(SC)CC1)CC2
InChIInChI=1S/C16H28N2O3S/c1-3-21-13-10-12(19)16(13)6-8-18(9-7-16)14(20)17-11-15(22-2)4-5-15/h12-13,19H,3-11H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyCSQAWYRITXYBMN-QWHCGFSZSA-N
MW328.48 g/mol
LogP1.84
Rot. Bonds5

About (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide

(1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide (PubChem CID 124628327) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

Compound Name(1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
PubChem CID124628327
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name(1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide
SMILESCCO[C@@H]1C[C@H](O)C12CCN(C(=O)NCC1(SC)CC1)CC2
InChIInChI=1S/C16H28N2O3S/c1-3-21-13-10-12(19)16(13)6-8-18(9-7-16)14(20)17-11-15(22-2)4-5-15/h12-13,19H,3-11H2,1-2H3,(H,17,20)/t12-,13+/m0/s1
InChIKeyCSQAWYRITXYBMN-QWHCGFSZSA-N
XLogP1.84
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S)-N-(3,5-difluorophenyl)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 97100791
1-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2,2-dimethyl-3-methylsulfanylpropan-1-one
CID 124730423
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)pentan-1-one
CID 111456860
3-hydroxy-4,4-dimethoxy-N-[(1-methylsulfanylcyclopropyl)methyl]piperidine-1-carboxamide
CID 138005932
(1S,3S)-3-ethoxy-1-hydroxy-N-(2-thiophen-2-ylethyl)-7-azaspiro[3.5]nonane-7-carboxamide
CID 99608200
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-methylbutan-1-one
CID 111456794
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)hexan-1-one
CID 111456830
(1R,3S)-3-ethoxy-N-(2-ethylphenyl)-1-hydroxy-7-azaspiro[3.5]nonane-7-carboxamide
CID 99698152
(1-aminocyclopentyl)-[(1S,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 125119367
1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-2-ethylbut-2-en-1-one
CID 126799817
(E)-1-[(1R,3S)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]-2-ethylbut-2-en-1-one
CID 124744176
(1-aminocyclopentyl)-[(1R,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl]methanone
CID 125119364

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
The IUPAC name of (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide (CID 124628327) is (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide.
What is the SMILES notation for (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
The canonical SMILES for (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide is CCO[C@@H]1C[C@H](O)C12CCN(C(=O)NCC1(SC)CC1)CC2.
What is the InChIKey of (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
The InChIKey is CSQAWYRITXYBMN-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-3-21-13-10-12(19)16(13)6-8-18(9-7-16)14(20)17-11-15(22-2)4-5-15/h12-13,19H,3-11H2,1-2H3,(H,17,20)/t12-,13+/m0/s1.
What are the key properties of (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide?
(1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-ethoxy-1-hydroxy-N-[(1-methylsulfanylcyclopropyl)methyl]-7-azaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 124628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).