tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate

C24H29FN2O4 — CID 156637438

IUPACtert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C24H29FN2O4/c1-16-12-18(10-11-20(16)25)26-22(28)21-13-19(30-15-17-8-6-5-7-9-17)14-27(21)23(29)31-24(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyVTVMCESSJMQLSW-FPOVZHCZSA-N
MW428.50 g/mol
LogP4.67
Rot. Bonds5

About tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 156637438) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID156637438
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCc1cc(NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C24H29FN2O4/c1-16-12-18(10-11-20(16)25)26-22(28)21-13-19(30-15-17-8-6-5-7-9-17)14-27(21)23(29)31-24(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,26,28)/t19-,21-/m0/s1
InChIKeyVTVMCESSJMQLSW-FPOVZHCZSA-N
XLogP4.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 14821718
benzyl (3S,4R)-3-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 163269815
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
1-O-benzyl 4-O-tert-butyl 2-[(4-cyano-3-fluorophenyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 130221668
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471
tert-butyl (2R,4S)-4-methoxy-2-[[4-[(2-methoxyacetyl)amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 86819463
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(3-phenylmethoxypropoxy)pyrrolidine-1,2-dicarboxylate;(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 159933465

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate (CID 156637438) is tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate is Cc1cc(NC(=O)[C@@H]2C[C@H](OCc3ccccc3)CN2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is VTVMCESSJMQLSW-FPOVZHCZSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-16-12-18(10-11-20(16)25)26-22(28)21-13-19(30-15-17-8-6-5-7-9-17)14-27(21)23(29)31-24(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,26,28)/t19-,21-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 156637438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).