benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate

C18H23NO5 — CID 11484396

IUPACbenzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)OCC/C=C/[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-14(20)23-12-6-5-9-16-17(21)10-11-19(16)18(22)24-13-15-7-3-2-4-8-15/h2-5,7-9,16-17,21H,6,10-13H2,1H3/b9-5+/t16-,17-/m0/s1
InChIKeyZZNOUBSIYPCFKC-ZTXDWSKGSA-N
MW333.38 g/mol
LogP2.27
Rot. Bonds6

About benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate

benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate (PubChem CID 11484396) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate
PubChem CID11484396
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Namebenzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate
SMILESCC(=O)OCC/C=C/[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-14(20)23-12-6-5-9-16-17(21)10-11-19(16)18(22)24-13-15-7-3-2-4-8-15/h2-5,7-9,16-17,21H,6,10-13H2,1H3/b9-5+/t16-,17-/m0/s1
InChIKeyZZNOUBSIYPCFKC-ZTXDWSKGSA-N
XLogP2.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
Z-D-Prolinol
CID 5314177
7-[(2R)-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 56949974
N-(Carbobenzyloxy)-DL-proline
CID 232388
3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
7-{(R)-2-[(E)-3-Hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-5-oxo-pyrrolidin-1-yl}-heptanoic acid
CID 44269523

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate (CID 11484396) is benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate is CC(=O)OCC/C=C/[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate?
The InChIKey is ZZNOUBSIYPCFKC-ZTXDWSKGSA-N. The full InChI is InChI=1S/C18H23NO5/c1-14(20)23-12-6-5-9-16-17(21)10-11-19(16)18(22)24-13-15-7-3-2-4-8-15/h2-5,7-9,16-17,21H,6,10-13H2,1H3/b9-5+/t16-,17-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[(E)-4-acetyloxybut-1-enyl]-3-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 11484396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).