1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

C24H34FNO4 — CID 67552967

IUPAC1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESC[C@@H]1CCC[C@H](OC(=O)[C@@H]2CC(Cc3cccc(F)c3)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H34FNO4/c1-16-7-5-10-20(11-16)29-22(27)21-14-18(12-17-8-6-9-19(25)13-17)15-26(21)23(28)30-24(2,3)4/h6,8-9,13,16,18,20-21H,5,7,10-12,14-15H2,1-4H3/t16-,18?,20+,21+/m1/s1
InChIKeyQIPARTUGAWVPIS-BKFHOEGTSA-N
MW419.54 g/mol
LogP5.12
Rot. Bonds4

About 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 67552967) has the molecular formula C24H34FNO4 and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID67552967
Molecular FormulaC24H34FNO4
Molecular Weight419.54 g/mol
Exact Mass419.25
IUPAC Name1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESC[C@@H]1CCC[C@H](OC(=O)[C@@H]2CC(Cc3cccc(F)c3)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H34FNO4/c1-16-7-5-10-20(11-16)29-22(27)21-14-18(12-17-8-6-9-19(25)13-17)15-26(21)23(28)30-24(2,3)4/h6,8-9,13,16,18,20-21H,5,7,10-12,14-15H2,1-4H3/t16-,18?,20+,21+/m1/s1
InChIKeyQIPARTUGAWVPIS-BKFHOEGTSA-N
XLogP5.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.12
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-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Phenethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884832
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-(4-fluorophenyl)-propoxy)pyrrolidine-2-carboxylic acid
CID 89677514
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
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
rac-(2R,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 45024438
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl octanoate
CID 11474746
Tert-butyl 2-[[1-[2-(3-methoxycyclohexyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 44356747

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 67552967) is 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is C[C@@H]1CCC[C@H](OC(=O)[C@@H]2CC(Cc3cccc(F)c3)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is QIPARTUGAWVPIS-BKFHOEGTSA-N. The full InChI is InChI=1S/C24H34FNO4/c1-16-7-5-10-20(11-16)29-22(27)21-14-18(12-17-8-6-9-19(25)13-17)15-26(21)23(28)30-24(2,3)4/h6,8-9,13,16,18,20-21H,5,7,10-12,14-15H2,1-4H3/t16-,18?,20+,21+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 419.54 g/mol, XLogP of 5.12, 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-[(1S,3R)-3-methylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67552967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).