[(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol

C16H31NO3S — CID 124739843

IUPAC[(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol
SMILESCCO[C@@H]1C[C@H](N[C@]2(CO)C[C@@H](OCC)C2(C)C)[C@H]1SC
InChIInChI=1S/C16H31NO3S/c1-6-19-12-8-11(14(12)21-5)17-16(10-18)9-13(20-7-2)15(16,3)4/h11-14,17-18H,6-10H2,1-5H3/t11-,12+,13+,14+,16-/m0/s1
InChIKeyTYJDPNMHYUJJGN-YTBGYOSVSA-N
MW317.50 g/mol
LogP2.05
Rot. Bonds8

About [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol

[(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol (PubChem CID 124739843) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol.

Molecular Properties

Compound Name[(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol
PubChem CID124739843
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Name[(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol
SMILESCCO[C@@H]1C[C@H](N[C@]2(CO)C[C@@H](OCC)C2(C)C)[C@H]1SC
InChIInChI=1S/C16H31NO3S/c1-6-19-12-8-11(14(12)21-5)17-16(10-18)9-13(20-7-2)15(16,3)4/h11-14,17-18H,6-10H2,1-5H3/t11-,12+,13+,14+,16-/m0/s1
InChIKeyTYJDPNMHYUJJGN-YTBGYOSVSA-N
XLogP2.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol with MolForge

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Related Compounds

N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]cyclopropanecarboxamide
CID 99826650
N-[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]but-2-ynamide
CID 166430899
2-(dimethylamino)-N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]acetamide
CID 99826697
N-[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 119034483
(3S)-3-[[(1S,3R)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]amino]-1-propan-2-ylpiperidin-2-one
CID 124829232
[(1R,3S)-3-ethoxy-2,2-dimethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]cyclobutyl]methanol
CID 99829675
N-[(1S,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]pyridine-2-carboxamide
CID 99826637
[(1S,3R)-1-amino-3-ethoxy-2,2-dimethylcyclobutyl]methanol
CID 97358944
(1-amino-3-ethoxy-2,2-dimethylcyclobutyl)methanol
CID 75524980
4-[[3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122024245
[(1S,3R)-3-ethoxy-2,2-dimethyl-1-[[(3R)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]amino]cyclobutyl]methanol
CID 100614718
N-[(1R,3S)-3-ethoxy-1-(hydroxymethyl)-2,2-dimethylcyclobutyl]-2-pyridin-4-ylacetamide
CID 99826458

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol?
The IUPAC name of [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol (CID 124739843) is [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol.
What is the SMILES notation for [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol?
The canonical SMILES for [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol is CCO[C@@H]1C[C@H](N[C@]2(CO)C[C@@H](OCC)C2(C)C)[C@H]1SC.
What is the InChIKey of [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol?
The InChIKey is TYJDPNMHYUJJGN-YTBGYOSVSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-6-19-12-8-11(14(12)21-5)17-16(10-18)9-13(20-7-2)15(16,3)4/h11-14,17-18H,6-10H2,1-5H3/t11-,12+,13+,14+,16-/m0/s1.
What are the key properties of [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol?
[(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol has a molecular weight of 317.50 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-ethoxy-1-[[(1S,2R,3R)-3-ethoxy-2-methylsulfanylcyclobutyl]amino]-2,2-dimethylcyclobutyl]methanol is sourced from PubChem (CID 124739843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).