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

C39H72N4O8 — CID 158547933

IUPACethyl 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
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N3CCCCC3)CN2C)CC1
InChIInChI=1S/C22H40N2O4.C17H32N2O4/c1-4-26-21-19(24-13-7-6-8-14-24)15-23(3)20(21)16-28-18-11-9-17(10-12-18)22(25)27-5-2;1-4-21-16-14(18)10-19(3)15(16)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h17-21H,4-16H2,1-3H3;12-16H,4-11,18H2,1-3H3/t17?,18?,19-,20-,21+;12?,13?,14-,15-,16+/m11/s1
InChIKeyHPIYODQUWQTJJL-FGXCJDCNSA-N
MW725.02 g/mol
LogP3.87
Rot. Bonds15

About 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

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 (PubChem CID 158547933) has the molecular formula C39H72N4O8 and a molecular weight of 725.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID158547933
Molecular FormulaC39H72N4O8
Molecular Weight725.02 g/mol
Exact Mass724.54
IUPAC Nameethyl 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
SMILESCCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N3CCCCC3)CN2C)CC1
InChIInChI=1S/C22H40N2O4.C17H32N2O4/c1-4-26-21-19(24-13-7-6-8-14-24)15-23(3)20(21)16-28-18-11-9-17(10-12-18)22(25)27-5-2;1-4-21-16-14(18)10-19(3)15(16)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h17-21H,4-16H2,1-3H3;12-16H,4-11,18H2,1-3H3/t17?,18?,19-,20-,21+;12?,13?,14-,15-,16+/m11/s1
InChIKeyHPIYODQUWQTJJL-FGXCJDCNSA-N
XLogP3.87
TPSA125.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.02
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 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,3R,4R)-4-azido-3-ethoxy-1-methylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 161088010
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
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-3-carboxylate
CID 12519345
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid
CID 167464338
cis-ethyl (1S,2R)-2-pyrrolidin-1-ylcyclohexane-1-carboxylate
CID 12917208
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 1-(2-formylcyclohexyl)piperidine-4-carboxylate
CID 44558678
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-cyclopentylpiperidine-3-carboxylate
CID 62025944
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N)CN2C)CC1.CCOC(=O)C1CCC(OC[C@@H]2[C@@H](OCC)[C@H](N3CCCCC3)CN2C)CC1.
What is the InChIKey of 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?
The InChIKey is HPIYODQUWQTJJL-FGXCJDCNSA-N. The full InChI is InChI=1S/C22H40N2O4.C17H32N2O4/c1-4-26-21-19(24-13-7-6-8-14-24)15-23(3)20(21)16-28-18-11-9-17(10-12-18)22(25)27-5-2;1-4-21-16-14(18)10-19(3)15(16)11-23-13-8-6-12(7-9-13)17(20)22-5-2/h17-21H,4-16H2,1-3H3;12-16H,4-11,18H2,1-3H3/t17?,18?,19-,20-,21+;12?,13?,14-,15-,16+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 725.02 g/mol, XLogP of 3.87, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158547933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).