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

C28H46N2O6 — CID 90847704

IUPACditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCO[C@@](C)(CC=C)[C@H](NC(C)=O)[C@H]1[C@H](C=CC)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H46N2O6/c1-12-15-20-18-21(24(32)35-26(5,6)7)30(25(33)36-27(8,9)10)22(20)23(29-19(4)31)28(11,16-13-2)34-17-14-3/h12-15,20-23H,2-3,16-18H2,1,4-11H3,(H,29,31)/t20-,21+,22-,23-,28+/m1/s1
InChIKeyIRAVBLGBUKTZCK-FRHFFMSDSA-N
MW506.68 g/mol
LogP4.94
Rot. Bonds10

About 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

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 (PubChem CID 90847704) has the molecular formula C28H46N2O6 and a molecular weight of 506.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
PubChem CID90847704
Molecular FormulaC28H46N2O6
Molecular Weight506.68 g/mol
Exact Mass506.34
IUPAC Nameditert-butyl (2S,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCO[C@@](C)(CC=C)[C@H](NC(C)=O)[C@H]1[C@H](C=CC)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H46N2O6/c1-12-15-20-18-21(24(32)35-26(5,6)7)30(25(33)36-27(8,9)10)22(20)23(29-19(4)31)28(11,16-13-2)34-17-14-3/h12-15,20-23H,2-3,16-18H2,1,4-11H3,(H,29,31)/t20-,21+,22-,23-,28+/m1/s1
InChIKeyIRAVBLGBUKTZCK-FRHFFMSDSA-N
XLogP4.94
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057
tert-butyl (2R,3S,5R)-2-[(1R,2S)-1-acetamido-2-hydroxy-2-methylpentyl]-5-cyano-3-prop-1-enylpyrrolidine-1-carboxylate
CID 90789993
1-O-tert-butyl 2-O-methyl (2S,4S)-5-hydroxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 11460327
ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90708293
tert-butyl (1S,3R,8R,8aR)-8-acetamido-7-oxo-1-[(Z)-prop-1-enyl]-2,3,5,6,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 142059098
tert-butyl (2R,3S,5S)-5-isocyano-2-[(1R,2S)-2-methoxy-2-methyl-1-(pent-4-ynoylamino)pentyl]-3-[(Z)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 159233316
ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 91179028
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCO[C@@](C)(CC=C)[C@H](NC(C)=O)[C@H]1[C@H](C=CC)C[C@@H](C(=O)OC(C)(C)C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is IRAVBLGBUKTZCK-FRHFFMSDSA-N. The full InChI is InChI=1S/C28H46N2O6/c1-12-15-20-18-21(24(32)35-26(5,6)7)30(25(33)36-27(8,9)10)22(20)23(29-19(4)31)28(11,16-13-2)34-17-14-3/h12-15,20-23H,2-3,16-18H2,1,4-11H3,(H,29,31)/t20-,21+,22-,23-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 506.68 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90847704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).