tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

C14H21NO4 — CID 135504798

IUPACtert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(=O)/C(C1=N[C@H](C(=O)OC(C)(C)C)CC1)=C(\C)O
InChIInChI=1S/C14H21NO4/c1-8(16)12(9(2)17)10-6-7-11(15-10)13(18)19-14(3,4)5/h11,16H,6-7H2,1-5H3/b12-8-/t11-/m0/s1
InChIKeyRJWWBENFSKCLJU-LCFDYFRESA-N
MW267.32 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 135504798) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID135504798
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nametert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(=O)/C(C1=N[C@H](C(=O)OC(C)(C)C)CC1)=C(\C)O
InChIInChI=1S/C14H21NO4/c1-8(16)12(9(2)17)10-6-7-11(15-10)13(18)19-14(3,4)5/h11,16H,6-7H2,1-5H3/b12-8-/t11-/m0/s1
InChIKeyRJWWBENFSKCLJU-LCFDYFRESA-N
XLogP2.35
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 6-ethoxy-5-methyl-2,3-dihydropyrazine-2-carboxylate
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CID 90822079

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 135504798) is tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is CC(=O)/C(C1=N[C@H](C(=O)OC(C)(C)C)CC1)=C(\C)O.
What is the InChIKey of tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is RJWWBENFSKCLJU-LCFDYFRESA-N. The full InChI is InChI=1S/C14H21NO4/c1-8(16)12(9(2)17)10-6-7-11(15-10)13(18)19-14(3,4)5/h11,16H,6-7H2,1-5H3/b12-8-/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 135504798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).