tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate

C15H25NO4 — CID 11781036

IUPACtert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H](CC(=O)OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-6-11(10-13(17)19-5)12-8-7-9-16(12)14(18)20-15(2,3)4/h6,11-12H,1,7-10H2,2-5H3/t11-,12-/m0/s1
InChIKeyFJCXCYDADGPJQH-RYUDHWBXSA-N
MW283.37 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 11781036) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID11781036
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate
SMILESC=C[C@@H](CC(=O)OC)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-6-11(10-13(17)19-5)12-8-7-9-16(12)14(18)20-15(2,3)4/h6,11-12H,1,7-10H2,2-5H3/t11-,12-/m0/s1
InChIKeyFJCXCYDADGPJQH-RYUDHWBXSA-N
XLogP2.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 10755571
Tert-butyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 85374092
Tert-butyl 2-(4-methoxy-3-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
CID 135005843
Tert-butyl 2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 135006140
Tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 138963833
Tert-butyl 2-(2-methoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 164687099
tert-butyl (2S)-2-[(2R)-1-ethoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 10637760
tert-butyl (2S)-2-[(2R)-1-methoxy-1-oxopent-4-en-2-yl]pyrrolidine-1-carboxylate
CID 21626750
(2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pent-4-enoic acid
CID 101714681
1-[(2-Methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpiperidine-4-carboxylic acid
CID 69538275
Ethyl allyl-1-(tert-butyloxycarbonyl)piperidine-4-carboxylate
CID 69683505
1-O-tert-butyl 3-O-methyl (3S,4S)-4-(5-methylcyclohex-3-en-1-yl)pyrrolidine-1,3-dicarboxylate
CID 70263763

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate (CID 11781036) is tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate is C=C[C@@H](CC(=O)OC)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is FJCXCYDADGPJQH-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H25NO4/c1-6-11(10-13(17)19-5)12-8-7-9-16(12)14(18)20-15(2,3)4/h6,11-12H,1,7-10H2,2-5H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11781036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).