1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate

C21H28FNO4 — CID 176801177

IUPAC1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C/C=C(\C)c2ccc(F)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO4/c1-15(16-7-9-17(22)10-8-16)11-13-21(18(24)26-5)12-6-14-23(21)19(25)27-20(2,3)4/h7-11H,6,12-14H2,1-5H3/b15-11+
InChIKeySMRQDBUZMGSNSU-RVDMUPIBSA-N
MW377.46 g/mol
LogP4.56
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 176801177) has the molecular formula C21H28FNO4 and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID176801177
Molecular FormulaC21H28FNO4
Molecular Weight377.46 g/mol
Exact Mass377.20
IUPAC Name1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C/C=C(\C)c2ccc(F)cc2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28FNO4/c1-15(16-7-9-17(22)10-8-16)11-13-21(18(24)26-5)12-6-14-23(21)19(25)27-20(2,3)4/h7-11H,6,12-14H2,1-5H3/b15-11+
InChIKeySMRQDBUZMGSNSU-RVDMUPIBSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
[(E)-2-phenylethenyl] (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 168298130
(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
methyl (2S)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
CID 15613973
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride
CID 9922512
1,1-Dimethylethyl (4S)-2,5-dioxo-4-(phenylmethyl)-3-oxazolidinecarboxylate
CID 10935183
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate (CID 176801177) is 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate is COC(=O)C1(C/C=C(\C)c2ccc(F)cc2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is SMRQDBUZMGSNSU-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H28FNO4/c1-15(16-7-9-17(22)10-8-16)11-13-21(18(24)26-5)12-6-14-23(21)19(25)27-20(2,3)4/h7-11H,6,12-14H2,1-5H3/b15-11+.
What are the key properties of 1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 377.46 g/mol, XLogP of 4.56, 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-methyl 2-[(E)-3-(4-fluorophenyl)but-2-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 176801177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).