1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate

C20H29NO4 — CID 132821013

IUPAC1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](CC)CN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H29NO4/c1-6-14-13-21(19(23)25-20(3,4)5)17(15-11-9-8-10-12-15)16(14)18(22)24-7-2/h8-12,14,16-17H,6-7,13H2,1-5H3/t14-,16-,17+/m0/s1
InChIKeyVUFPQLFGPBZHMD-BHYGNILZSA-N
MW347.46 g/mol
LogP4.18
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate (PubChem CID 132821013) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
PubChem CID132821013
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H](CC)CN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C20H29NO4/c1-6-14-13-21(19(23)25-20(3,4)5)17(15-11-9-8-10-12-15)16(14)18(22)24-7-2/h8-12,14,16-17H,6-7,13H2,1-5H3/t14-,16-,17+/m0/s1
InChIKeyVUFPQLFGPBZHMD-BHYGNILZSA-N
XLogP4.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
tert-butyl (3R,4S)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 98008226
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl (3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carboxylate;hydrochloride
CID 66510823
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
1-O-tert-butyl 2-O-ethyl 4-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156522640
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
ethyl 3-methyl-2-phenylpyrrolidine-1-carboxylate
CID 165407566

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate (CID 132821013) is 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate is CCOC(=O)[C@H]1[C@@H](CC)CN(C(=O)OC(C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate?
The InChIKey is VUFPQLFGPBZHMD-BHYGNILZSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-14-13-21(19(23)25-20(3,4)5)17(15-11-9-8-10-12-15)16(14)18(22)24-7-2/h8-12,14,16-17H,6-7,13H2,1-5H3/t14-,16-,17+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 132821013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).