tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate

C14H23NO4 — CID 70280945

IUPACtert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C=C[C@]1(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C14H23NO4/c1-5-18-11(16)7-9-14(8-6-10-15-14)12(17)19-13(2,3)4/h7,9,15H,5-6,8,10H2,1-4H3/t14-/m0/s1
InChIKeyKDXHMHRPDMIPRK-AWEZNQCLSA-N
MW269.34 g/mol
LogP1.57
Rot. Bonds4

About tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate (PubChem CID 70280945) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate
PubChem CID70280945
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nametert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C=C[C@]1(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C14H23NO4/c1-5-18-11(16)7-9-14(8-6-10-15-14)12(17)19-13(2,3)4/h7,9,15H,5-6,8,10H2,1-4H3/t14-/m0/s1
InChIKeyKDXHMHRPDMIPRK-AWEZNQCLSA-N
XLogP1.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]prop-2-enoate
CID 22325126
ethyl (2S)-2-methylpyrrolidine-2-carboxylate
CID 45115906
tert-butyl (2S)-2-(propoxymethyl)pyrrolidine-2-carboxylate
CID 125449489
tert-butyl 2-(2-methylpropoxy)pyrrolidine-2-carboxylate
CID 91169960
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 101160794
2-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70318917
tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 52916325
4-O-(2-aminopropan-2-yl) 1-O-ethyl (Z)-but-2-enedioate
CID 174825122
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10243501
ethyl (E)-3-(2,2,6,6-tetramethylcyclohexyl)prop-2-enoate
CID 140559738
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate (CID 70280945) is tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate is CCOC(=O)C=C[C@]1(C(=O)OC(C)(C)C)CCCN1.
What is the InChIKey of tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate?
The InChIKey is KDXHMHRPDMIPRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-18-11(16)7-9-14(8-6-10-15-14)12(17)19-13(2,3)4/h7,9,15H,5-6,8,10H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 70280945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).