1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

C21H31NO5 — CID 118594532

IUPAC1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1(COCc2ccccc2)CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-6-26-18(23)21(15-25-14-17-10-8-7-9-11-17)13-12-16(2)22(21)19(24)27-20(3,4)5/h7-11,16H,6,12-15H2,1-5H3
InChIKeyGQLAPNFBQXKSDB-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.92
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 118594532) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID118594532
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)C1(COCc2ccccc2)CCC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO5/c1-6-26-18(23)21(15-25-14-17-10-8-7-9-11-17)13-12-16(2)22(21)19(24)27-20(3,4)5/h7-11,16H,6,12-15H2,1-5H3
InChIKeyGQLAPNFBQXKSDB-UHFFFAOYSA-N
XLogP3.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(butoxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90330018
2-(hydroxymethyl)-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90318891
2-ethoxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 174885391
1-O-tert-butyl 2-O-methyl (4R)-4-hydroxy-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 156704536
(5S)-2-[2-(4-bromophenyl)-2-oxoethyl]-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 76844442
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
4-ethoxycarbonyl-4-(phenylmethoxymethyl)piperidine-1-carboxylic acid
CID 154035201
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
tert-butyl 2-(1-hydroxyethyl)-5-methyl-2-[[(2S,3R)-1-oxo-1,3-bis(phenylmethoxy)butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 121304150

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate (CID 118594532) is 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)C1(COCc2ccccc2)CCC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is GQLAPNFBQXKSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-6-26-18(23)21(15-25-14-17-10-8-7-9-11-17)13-12-16(2)22(21)19(24)27-20(3,4)5/h7-11,16H,6,12-15H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-methyl-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 118594532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).