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

C23H40N2O6 — CID 90708293

IUPACditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-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@@]1(C[C@H](O)CC)NC(C)=O
InChIInChI=1S/C23H40N2O6/c1-10-12-16-13-18(19(28)30-21(4,5)6)25(20(29)31-22(7,8)9)23(16,24-15(3)26)14-17(27)11-2/h10,12,16-18,27H,11,13-14H2,1-9H3,(H,24,26)/t16-,17-,18-,23-/m1/s1
InChIKeyBGLVROZPWSANFB-YTSMVRMISA-N
MW440.58 g/mol
LogP3.52
Rot. Bonds6

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

ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 90708293) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
PubChem CID90708293
Molecular FormulaC23H40N2O6
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Nameditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-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@@]1(C[C@H](O)CC)NC(C)=O
InChIInChI=1S/C23H40N2O6/c1-10-12-16-13-18(19(28)30-21(4,5)6)25(20(29)31-22(7,8)9)23(16,24-15(3)26)14-17(27)11-2/h10,12,16-18,27H,11,13-14H2,1-9H3,(H,24,26)/t16-,17-,18-,23-/m1/s1
InChIKeyBGLVROZPWSANFB-YTSMVRMISA-N
XLogP3.52
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (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,4R,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate
CID 90850924
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
ditert-butyl (2R,4S,5R)-5-(2,3-diethoxy-1-hydroxy-3-oxopropyl)-4-[(Z)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 142059057
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
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 (3S)-4-[(2R)-2-hydroxybutyl]-2,2-dimethylpyrrolidine-3-carboxylate
CID 141253251
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
CID 57218901
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate (CID 90708293) is ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-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@@]1(C[C@H](O)CC)NC(C)=O.
What is the InChIKey of ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is BGLVROZPWSANFB-YTSMVRMISA-N. The full InChI is InChI=1S/C23H40N2O6/c1-10-12-16-13-18(19(28)30-21(4,5)6)25(20(29)31-22(7,8)9)23(16,24-15(3)26)14-17(27)11-2/h10,12,16-18,27H,11,13-14H2,1-9H3,(H,24,26)/t16-,17-,18-,23-/m1/s1.
What are the key properties of ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate?
ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 440.58 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,4S,5R)-5-acetamido-5-[(2R)-2-hydroxybutyl]-4-prop-1-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 90708293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).