tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate

C19H23ClF2N2O5 — CID 88922109

IUPACtert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@@H](OCC=O)[C@H]1C(=O)N(F)Cc1cccc(Cl)c1
InChIInChI=1S/C19H23ClF2N2O5/c1-19(2,3)29-18(27)23-11-14(21)16(28-8-7-25)15(23)17(26)24(22)10-12-5-4-6-13(20)9-12/h4-7,9,14-16H,8,10-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyINPSNUMQZUNHJE-HRCADAONSA-N
MW432.85 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate (PubChem CID 88922109) has the molecular formula C19H23ClF2N2O5 and a molecular weight of 432.85 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate
PubChem CID88922109
Molecular FormulaC19H23ClF2N2O5
Molecular Weight432.85 g/mol
Exact Mass432.13
IUPAC Nametert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)[C@@H](OCC=O)[C@H]1C(=O)N(F)Cc1cccc(Cl)c1
InChIInChI=1S/C19H23ClF2N2O5/c1-19(2,3)29-18(27)23-11-14(21)16(28-8-7-25)15(23)17(26)24(22)10-12-5-4-6-13(20)9-12/h4-7,9,14-16H,8,10-11H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyINPSNUMQZUNHJE-HRCADAONSA-N
XLogP3.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-1-carboxylate
CID 88921797
tert-butyl (2R,3S,4R)-4-amino-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-3-fluoropyrrolidine-1-carboxylate
CID 88921967
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-4-[[methyl(2,2,2-trichloroethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 88921899
tert-butyl (2S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-[2-methoxyethyl(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 88922009
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
tert-butyl 2-[(3-chlorophenyl)methyl-methylamino]acetate
CID 123748358
tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
(2S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157025795
(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 162346787

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate (CID 88922109) is tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)[C@@H](OCC=O)[C@H]1C(=O)N(F)Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate?
The InChIKey is INPSNUMQZUNHJE-HRCADAONSA-N. The full InChI is InChI=1S/C19H23ClF2N2O5/c1-19(2,3)29-18(27)23-11-14(21)16(28-8-7-25)15(23)17(26)24(22)10-12-5-4-6-13(20)9-12/h4-7,9,14-16H,8,10-11H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate has a molecular weight of 432.85 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S)-2-[(3-chlorophenyl)methyl-fluorocarbamoyl]-4-fluoro-3-(2-oxoethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 88922109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).