ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine

C15H27F30NO4 — CID 157424412

IUPACethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine
SMILESCCOC(=O)C1CCC(OC[C@@H]2C[C@H](OC)CN2)CC1.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C15H27NO4.15F2/c1-3-19-15(17)11-4-6-13(7-5-11)20-10-12-8-14(18-2)9-16-12;15*1-2/h11-14,16H,3-10H2,1-2H3;;;;;;;;;;;;;;;/t11?,12-,13?,14-;;;;;;;;;;;;;;;/m0.............../s1
InChIKeyBPUGLGPVCDWXTM-ATSHITRHSA-N
MW855.32 g/mol
LogP14.11
Rot. Bonds6

About ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine

ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine (PubChem CID 157424412) has the molecular formula C15H27F30NO4 and a molecular weight of 855.32 g/mol. Its IUPAC name is ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine.

Molecular Properties

Compound Nameethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine
PubChem CID157424412
Molecular FormulaC15H27F30NO4
Molecular Weight855.32 g/mol
Exact Mass855.15
IUPAC Nameethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine
SMILESCCOC(=O)C1CCC(OC[C@@H]2C[C@H](OC)CN2)CC1.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF
InChIInChI=1S/C15H27NO4.15F2/c1-3-19-15(17)11-4-6-13(7-5-11)20-10-12-8-14(18-2)9-16-12;15*1-2/h11-14,16H,3-10H2,1-2H3;;;;;;;;;;;;;;;/t11?,12-,13?,14-;;;;;;;;;;;;;;;/m0.............../s1
InChIKeyBPUGLGPVCDWXTM-ATSHITRHSA-N
XLogP14.11
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.32
LogP ≤ 514.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine with MolForge

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Related Compounds

methyl 4-[[(4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 142151920
methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778751
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
ethyl 2-[(2S,4S)-4-methoxypyrrolidin-2-yl]acetate
CID 97300328
ethyl 2-[(2R,4S)-4-methoxypyrrolidin-2-yl]acetate
CID 97300329
(4-ethoxycarbonylcyclohexyl)oxythallium;phosphane;sulfanide
CID 58512073
(4-ethoxycyclohexyl) 4-methoxycyclohexane-1-carboxylate
CID 145123697
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidine;hydrochloride
CID 119057051

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine?
The IUPAC name of ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine (CID 157424412) is ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine.
What is the SMILES notation for ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine?
The canonical SMILES for ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine is CCOC(=O)C1CCC(OC[C@@H]2C[C@H](OC)CN2)CC1.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.
What is the InChIKey of ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine?
The InChIKey is BPUGLGPVCDWXTM-ATSHITRHSA-N. The full InChI is InChI=1S/C15H27NO4.15F2/c1-3-19-15(17)11-4-6-13(7-5-11)20-10-12-8-14(18-2)9-16-12;15*1-2/h11-14,16H,3-10H2,1-2H3;;;;;;;;;;;;;;;/t11?,12-,13?,14-;;;;;;;;;;;;;;;/m0.............../s1.
What are the key properties of ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine?
ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine has a molecular weight of 855.32 g/mol, XLogP of 14.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine is sourced from PubChem (CID 157424412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).