ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate

C25H40N2O8 — CID 91179028

IUPACditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
SMILESC#CC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H](CC)OC(NC(C)=O)OC
InChIInChI=1S/C25H40N2O8/c1-11-16(33-22(32-10)26-15(3)28)13-18-17(20(29)12-2)14-19(21(30)34-24(4,5)6)27(18)23(31)35-25(7,8)9/h2,16-19,22H,11,13-14H2,1,3-10H3,(H,26,28)/t16-,17+,18+,19?,22?/m0/s1
InChIKeyGJZCLYDIOLXUST-RLTPUUANSA-N
MW496.60 g/mol
LogP2.78
Rot. Bonds9

About ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate

ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate (PubChem CID 91179028) has the molecular formula C25H40N2O8 and a molecular weight of 496.60 g/mol. Its IUPAC name is ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
PubChem CID91179028
Molecular FormulaC25H40N2O8
Molecular Weight496.60 g/mol
Exact Mass496.28
IUPAC Nameditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
SMILESC#CC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H](CC)OC(NC(C)=O)OC
InChIInChI=1S/C25H40N2O8/c1-11-16(33-22(32-10)26-15(3)28)13-18-17(20(29)12-2)14-19(21(30)34-24(4,5)6)27(18)23(31)35-25(7,8)9/h2,16-19,22H,11,13-14H2,1,3-10H3,(H,26,28)/t16-,17+,18+,19?,22?/m0/s1
InChIKeyGJZCLYDIOLXUST-RLTPUUANSA-N
XLogP2.78
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S,4S,5R)-5-[(1R)-1-acetamido-3-ethyl-2-oxopentyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 57172565
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
ditert-butyl (2R,4S,5R)-5-[(1S)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059031
ditert-butyl (2R,4S,5R)-5-[(1R)-1-acetamido-2-oxoethyl]-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059147
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
ditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-5-dimethoxyphosphoryl-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11552577
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate (CID 91179028) is ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate is C#CC(=O)[C@@H]1CC(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H](CC)OC(NC(C)=O)OC.
What is the InChIKey of ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
The InChIKey is GJZCLYDIOLXUST-RLTPUUANSA-N. The full InChI is InChI=1S/C25H40N2O8/c1-11-16(33-22(32-10)26-15(3)28)13-18-17(20(29)12-2)14-19(21(30)34-24(4,5)6)27(18)23(31)35-25(7,8)9/h2,16-19,22H,11,13-14H2,1,3-10H3,(H,26,28)/t16-,17+,18+,19?,22?/m0/s1.
What are the key properties of ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate has a molecular weight of 496.60 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 91179028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).