1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate

C26H34N2O10 — CID 173484291

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)/C(=C\C[C@H]1[C@H](OC(C)=O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O10/c1-16(29)37-21-14-20(23(31)35-6)28(25(33)38-26(2,3)4)19(21)13-12-18(22(30)34-5)27-24(32)36-15-17-10-8-7-9-11-17/h7-12,19-21H,13-15H2,1-6H3,(H,27,32)/b18-12+/t19-,20-,21+/m0/s1
InChIKeyJCSKWHHLMNXWPU-CFJCKFNASA-N
MW534.56 g/mol
LogP2.84
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 173484291) has the molecular formula C26H34N2O10 and a molecular weight of 534.56 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate
PubChem CID173484291
Molecular FormulaC26H34N2O10
Molecular Weight534.56 g/mol
Exact Mass534.22
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)/C(=C\C[C@H]1[C@H](OC(C)=O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C26H34N2O10/c1-16(29)37-21-14-20(23(31)35-6)28(25(33)38-26(2,3)4)19(21)13-12-18(22(30)34-5)27-24(32)36-15-17-10-8-7-9-11-17/h7-12,19-21H,13-15H2,1-6H3,(H,27,32)/b18-12+/t19-,20-,21+/m0/s1
InChIKeyJCSKWHHLMNXWPU-CFJCKFNASA-N
XLogP2.84
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
CID 10940880

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate (CID 173484291) is 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate is COC(=O)/C(=C\C[C@H]1[C@H](OC(C)=O)C[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JCSKWHHLMNXWPU-CFJCKFNASA-N. The full InChI is InChI=1S/C26H34N2O10/c1-16(29)37-21-14-20(23(31)35-6)28(25(33)38-26(2,3)4)19(21)13-12-18(22(30)34-5)27-24(32)36-15-17-10-8-7-9-11-17/h7-12,19-21H,13-15H2,1-6H3,(H,27,32)/b18-12+/t19-,20-,21+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 534.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-acetyloxy-5-[(E)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)but-2-enyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 173484291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).