1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate

C19H27NO4 — CID 11484403

IUPAC1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-23-16(21)19(14-15-10-7-6-8-11-15)12-9-13-20(19)17(22)24-18(2,3)4/h6-8,10-11H,5,9,12-14H2,1-4H3/t19-/m0/s1
InChIKeyIPGQTXLRGBJRMM-IBGZPJMESA-N
MW333.43 g/mol
LogP3.56
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate (PubChem CID 11484403) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
PubChem CID11484403
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-5-23-16(21)19(14-15-10-7-6-8-11-15)12-9-13-20(19)17(22)24-18(2,3)4/h6-8,10-11H,5,9,12-14H2,1-4H3/t19-/m0/s1
InChIKeyIPGQTXLRGBJRMM-IBGZPJMESA-N
XLogP3.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
(2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]azaniumyl]propanoyl]pyrrolidine-2-carboxylate
CID 40466924
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 9906857
1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 23555949
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
1-[2-(1-Carboxy-3-phenyl-propoxy)-propionyl]-pyrrolidine-2-carboxylic acid
CID 44459545
(S,S)-1-[2-(1-Ethoxycarbonyl-3-phenyl-propoxy)-propionyl]-pyrrolidine-2-carboxylic acid
CID 44459908
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate (CID 11484403) is 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate?
The InChIKey is IPGQTXLRGBJRMM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-23-16(21)19(14-15-10-7-6-8-11-15)12-9-13-20(19)17(22)24-18(2,3)4/h6-8,10-11H,5,9,12-14H2,1-4H3/t19-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.56, 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 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11484403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).