ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

C35H64N2O10 — CID 157238598

IUPACethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](O)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](OC)CN2C)CC1
InChIInChI=1S/C18H33NO5.C17H31NO5/c1-5-22-17-15(19(3)11-16(17)21-4)12-24-14-9-7-13(8-10-14)18(20)23-6-2;1-4-21-16-14(18(3)10-15(16)19)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h13-17H,5-12H2,1-4H3;12-16,19H,4-11H2,1-3H3/t13?,14?,15-,16+,17-;12?,13?,14-,15+,16-/m11/s1
InChIKeyAUYAXYMSIMYNKE-QWROQSLKSA-N
MW672.90 g/mol
LogP3.06
Rot. Bonds15

About ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate

ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 157238598) has the molecular formula C35H64N2O10 and a molecular weight of 672.90 g/mol. Its IUPAC name is ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID157238598
Molecular FormulaC35H64N2O10
Molecular Weight672.90 g/mol
Exact Mass672.46
IUPAC Nameethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](O)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](OC)CN2C)CC1
InChIInChI=1S/C18H33NO5.C17H31NO5/c1-5-22-17-15(19(3)11-16(17)21-4)12-24-14-9-7-13(8-10-14)18(20)23-6-2;1-4-21-16-14(18(3)10-15(16)19)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h13-17H,5-12H2,1-4H3;12-16,19H,4-11H2,1-3H3/t13?,14?,15-,16+,17-;12?,13?,14-,15+,16-/m11/s1
InChIKeyAUYAXYMSIMYNKE-QWROQSLKSA-N
XLogP3.06
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3S,4R)-3-ethoxy-1-methyl-4-piperidin-1-ylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 158547933
ethyl 4-[[(2R,3S,4R)-4-amino-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 161088010
methyl 4-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778865
ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine
CID 157424412
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
(4-ethoxycyclohexyl) 4-methoxycyclohexane-1-carboxylate
CID 145123697
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate (CID 157238598) is ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](O)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@@H](OC)CN2C)CC1.
What is the InChIKey of ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is AUYAXYMSIMYNKE-QWROQSLKSA-N. The full InChI is InChI=1S/C18H33NO5.C17H31NO5/c1-5-22-17-15(19(3)11-16(17)21-4)12-24-14-9-7-13(8-10-14)18(20)23-6-2;1-4-21-16-14(18(3)10-15(16)19)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h13-17H,5-12H2,1-4H3;12-16,19H,4-11H2,1-3H3/t13?,14?,15-,16+,17-;12?,13?,14-,15+,16-/m11/s1.
What are the key properties of ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate?
ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 672.90 g/mol, XLogP of 3.06, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;ethyl 4-[[(2R,3R,4S)-3-ethoxy-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 157238598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).