1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate

C23H37F2N3O7 — CID 139563827

IUPAC1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)OCC[C@H]2[C@H](F)C[C@@H](C(N)=O)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37F2N3O7/c1-12-13(24)10-17(27(12)20(31)34-22(2,3)4)19(30)33-9-8-15-14(25)11-16(18(26)29)28(15)21(32)35-23(5,6)7/h12-17H,8-11H2,1-7H3,(H2,26,29)/t12-,13+,14+,15-,16-,17-/m0/s1
InChIKeyITOAGZBTZFHJOT-VBYGDGQVSA-N
MW505.56 g/mol
LogP2.86
Rot. Bonds5

About 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 139563827) has the molecular formula C23H37F2N3O7 and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID139563827
Molecular FormulaC23H37F2N3O7
Molecular Weight505.56 g/mol
Exact Mass505.26
IUPAC Name1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)OCC[C@H]2[C@H](F)C[C@@H](C(N)=O)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37F2N3O7/c1-12-13(24)10-17(27(12)20(31)34-22(2,3)4)19(30)33-9-8-15-14(25)11-16(18(26)29)28(15)21(32)35-23(5,6)7/h12-17H,8-11H2,1-7H3,(H2,26,29)/t12-,13+,14+,15-,16-,17-/m0/s1
InChIKeyITOAGZBTZFHJOT-VBYGDGQVSA-N
XLogP2.86
TPSA128.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723809
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-11-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxoundecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 14723813
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tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-9-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxononan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 15927691
(+/-)-1-tert-butyl 2-ethyl (2S,5R)-5-(aminocarbonyl)pyrrolidine-1,2-dicarboxylate
CID 58812260
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
CID 59611533
5-[(Tert-butoxycarbonylmethyl-amino)-methyl]-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-ethyl ester
CID 66620930
ethyl N-(tert-butoxycarbonyl)-L-leucyl-(5S)-5-ethyl-L-prolinate
CID 66756585
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
CID 87425436
ethyl (2S,5S)-5-ethyl-1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
CID 90706814
1-O-tert-butyl 2-O-ethyl (2S,5R)-5-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1,2-dicarboxylate
CID 90944591
1-O-tert-butyl 2-O-[[(2R,5S)-5-carbamoyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl] (2S,5S)-5-methylpyrrolidine-1,2-dicarboxylate
CID 139563828

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate (CID 139563827) is 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate is C[C@H]1[C@H](F)C[C@@H](C(=O)OCC[C@H]2[C@H](F)C[C@@H](C(N)=O)N2C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is ITOAGZBTZFHJOT-VBYGDGQVSA-N. The full InChI is InChI=1S/C23H37F2N3O7/c1-12-13(24)10-17(27(12)20(31)34-22(2,3)4)19(30)33-9-8-15-14(25)11-16(18(26)29)28(15)21(32)35-23(5,6)7/h12-17H,8-11H2,1-7H3,(H2,26,29)/t12-,13+,14+,15-,16-,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 505.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 139563827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).