1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate

C18H24FNO4 — CID 67462987

IUPAC1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N1C(=O)OC(C)(C)C)C2=CC(=CC=C2)F
InChIInChI=1S/C18H24FNO4/c1-5-23-16(21)15-10-9-14(12-7-6-8-13(19)11-12)20(15)17(22)24-18(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3/t14-,15+/m0/s1
InChIKeyYJYVUWMDIYLJBL-LSDHHAIUSA-N
MW337.40 g/mol
LogP3.60
Rot. Bonds6

About 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 67462987) has the molecular formula C18H24FNO4 and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
PubChem CID67462987
Molecular FormulaC18H24FNO4
Molecular Weight337.40 g/mol
Exact Mass337.17
IUPAC Name1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](N1C(=O)OC(C)(C)C)C2=CC(=CC=C2)F
InChIInChI=1S/C18H24FNO4/c1-5-23-16(21)15-10-9-14(12-7-6-8-13(19)11-12)20(15)17(22)24-18(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3/t14-,15+/m0/s1
InChIKeyYJYVUWMDIYLJBL-LSDHHAIUSA-N
XLogP3.60
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity462

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
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-(1,1-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-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate (CID 67462987) is 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC[C@H](N1C(=O)OC(C)(C)C)C2=CC(=CC=C2)F.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is YJYVUWMDIYLJBL-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-5-23-16(21)15-10-9-14(12-7-6-8-13(19)11-12)20(15)17(22)24-18(2,3)4/h6-8,11,14-15H,5,9-10H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 337.40 g/mol, XLogP of 3.60, 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 (2R,5S)-5-(3-fluorophenyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67462987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).