ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate

C24H42N2O5 — CID 90850924

IUPACditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=C[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C24H42N2O5/c1-11-12-17-14-19(21(28)30-23(5,6)7)26(22(29)31-24(8,9)10)20(17)18(13-15(2)3)25-16(4)27/h11-12,15,17-20H,13-14H2,1-10H3,(H,25,27)/t17-,18-,19-,20+/m0/s1
InChIKeySXKZPVMDXSQSKD-LWYYNNOASA-N
MW438.61 g/mol
LogP4.45
Rot. Bonds6

About ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 90850924) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
PubChem CID90850924
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Nameditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
SMILESCC=C[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C24H42N2O5/c1-11-12-17-14-19(21(28)30-23(5,6)7)26(22(29)31-24(8,9)10)20(17)18(13-15(2)3)25-16(4)27/h11-12,15,17-20H,13-14H2,1-10H3,(H,25,27)/t17-,18-,19-,20+/m0/s1
InChIKeySXKZPVMDXSQSKD-LWYYNNOASA-N
XLogP4.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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,4S,5R)-5-[(1R,2S)-1-acetamido-2-methyl-2-prop-2-enoxypent-4-enyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90847704
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
ditert-butyl (4R,5R)-5-[(2S)-2-[acetamido(methoxy)methoxy]butyl]-4-prop-2-ynoylpyrrolidine-1,2-dicarboxylate
CID 91179028
ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90708293
tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
CID 90975267
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)-2-[(1R)-1-hydroxy-3-methylbutyl]-3-propylaziridine-1-carboxylate
CID 101148746
1-O-tert-butyl 2-O-methyl (2S,4R,5S)-4-(3-phenylpropyl)-5-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 11143566

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate (CID 90850924) is ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate is CC=C[C@H]1C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is SXKZPVMDXSQSKD-LWYYNNOASA-N. The full InChI is InChI=1S/C24H42N2O5/c1-11-12-17-14-19(21(28)30-23(5,6)7)26(22(29)31-24(8,9)10)20(17)18(13-15(2)3)25-16(4)27/h11-12,15,17-20H,13-14H2,1-10H3,(H,25,27)/t17-,18-,19-,20+/m0/s1.
What are the key properties of ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 438.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90850924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).