3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate

C18H25NO4 — CID 155171963

IUPAC3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)Cc2ccccc2)C1
InChIInChI=1S/C18H25NO4/c1-4-22-16(20)15-10-11-19(13-15)17(21)23-18(2,3)12-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3
InChIKeyFWQYOPCQWXLUEL-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.03
Rot. Bonds5

About 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate

3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate (PubChem CID 155171963) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate
PubChem CID155171963
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CCN(C(=O)OC(C)(C)Cc2ccccc2)C1
InChIInChI=1S/C18H25NO4/c1-4-22-16(20)15-10-11-19(13-15)17(21)23-18(2,3)12-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3
InChIKeyFWQYOPCQWXLUEL-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-phenylpropanoyl)piperidine-4-carboxylate
CID 669998
4-O-ethyl 1-O-phenyl piperidine-1,4-dicarboxylate
CID 3851418
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
benzyl (3S)-1-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylate;benzyl (3S)-pyrrolidine-3-carboxylate;dichloromethane;ethane;(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 90978234
ethyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322202
1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318908
ethyl 1-[[(2R)-4-phenylbutan-2-yl]carbamoyl]piperidine-4-carboxylate
CID 27534219
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate (CID 155171963) is 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate is CCOC(=O)C1CCN(C(=O)OC(C)(C)Cc2ccccc2)C1.
What is the InChIKey of 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate?
The InChIKey is FWQYOPCQWXLUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-4-22-16(20)15-10-11-19(13-15)17(21)23-18(2,3)12-14-8-6-5-7-9-14/h5-9,15H,4,10-13H2,1-3H3.
What are the key properties of 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate?
3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(2-methyl-1-phenylpropan-2-yl) pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 155171963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).