diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate

C23H35NO6 — CID 135004849

IUPACdiethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](COCc2ccc(OC)cc2)[C@H](N(CC)CC)[C@H]1C(=O)OCC
InChIInChI=1S/C23H35NO6/c1-6-24(7-2)21-18(15-28-14-16-10-12-17(27-5)13-11-16)19(22(25)29-8-3)20(21)23(26)30-9-4/h10-13,18-21H,6-9,14-15H2,1-5H3/t18-,19+,20-,21-/m0/s1
InChIKeyQDNUPCPVSXROTH-WOZUAGRISA-N
MW421.53 g/mol
LogP2.91
Rot. Bonds12

About diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate

diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate (PubChem CID 135004849) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate
PubChem CID135004849
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Namediethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@H](COCc2ccc(OC)cc2)[C@H](N(CC)CC)[C@H]1C(=O)OCC
InChIInChI=1S/C23H35NO6/c1-6-24(7-2)21-18(15-28-14-16-10-12-17(27-5)13-11-16)19(22(25)29-8-3)20(21)23(26)30-9-4/h10-13,18-21H,6-9,14-15H2,1-5H3/t18-,19+,20-,21-/m0/s1
InChIKeyQDNUPCPVSXROTH-WOZUAGRISA-N
XLogP2.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate with MolForge

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Related Compounds

ethyl 3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carboxylate
CID 118050829
dimethyl (1R,2S,3S,4R)-3-(diethylamino)-4-ethylcyclobutane-1,2-dicarboxylate
CID 135003354
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
ethyl 2-[(2S,3S,4R)-5-[(1R)-1,2-dihydroxyethyl]-3-[(4-methoxyphenyl)methoxymethyl]-4-methyloxolan-2-yl]acetate
CID 59916231
ethyl 2-methyl-3-[tris(4-methoxyphenyl)methoxymethyl]cyclopropane-1-carboxylate
CID 139988302
ethyl 5-ethoxy-3-[1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl]-3,4-dihydro-2H-pyrrole-4-carboxylate
CID 68789808
(4-methoxyphenyl)methoxymethyl 4-methylbenzoate
CID 15498572
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054
3-O,4-O-diethyl 2-O-methyl (2S,5R)-5-(4-methoxyphenyl)pyrrolidine-2,3,4-tricarboxylate
CID 132559108
ethyl 5-[(4-methoxyphenyl)methoxy]-4,4-dimethyl-3-oxopentanoate
CID 11034192
ethyl (1R,6R,7R)-2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[4.1.0]heptane-7-carboxylate
CID 102388232
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate (CID 135004849) is diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate is CCOC(=O)[C@@H]1[C@H](COCc2ccc(OC)cc2)[C@H](N(CC)CC)[C@H]1C(=O)OCC.
What is the InChIKey of diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate?
The InChIKey is QDNUPCPVSXROTH-WOZUAGRISA-N. The full InChI is InChI=1S/C23H35NO6/c1-6-24(7-2)21-18(15-28-14-16-10-12-17(27-5)13-11-16)19(22(25)29-8-3)20(21)23(26)30-9-4/h10-13,18-21H,6-9,14-15H2,1-5H3/t18-,19+,20-,21-/m0/s1.
What are the key properties of diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate?
diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate has a molecular weight of 421.53 g/mol, XLogP of 2.91, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate is sourced from PubChem (CID 135004849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).