methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate

C17H20N2O4 — CID 25147057

IUPACmethyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(C)=O
InChIInChI=1S/C17H20N2O4/c1-12(20)19-11-14(10-15(19)17(22)23-2)18-16(21)9-8-13-6-4-3-5-7-13/h3-9,14-15H,10-11H2,1-2H3,(H,18,21)/b9-8+/t14-,15-/m0/s1
InChIKeyBPUSUNXICFCCSU-JJGIJDNGSA-N
MW316.36 g/mol
LogP0.98
Rot. Bonds4

About methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate (PubChem CID 25147057) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
PubChem CID25147057
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(C)=O
InChIInChI=1S/C17H20N2O4/c1-12(20)19-11-14(10-15(19)17(22)23-2)18-16(21)9-8-13-6-4-3-5-7-13/h3-9,14-15H,10-11H2,1-2H3,(H,18,21)/b9-8+/t14-,15-/m0/s1
InChIKeyBPUSUNXICFCCSU-JJGIJDNGSA-N
XLogP0.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate (CID 25147057) is methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(C)=O.
What is the InChIKey of methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is BPUSUNXICFCCSU-JJGIJDNGSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12(20)19-11-14(10-15(19)17(22)23-2)18-16(21)9-8-13-6-4-3-5-7-13/h3-9,14-15H,10-11H2,1-2H3,(H,18,21)/b9-8+/t14-,15-/m0/s1.
What are the key properties of methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-acetyl-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 25147057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).