tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate

C16H27NO4 — CID 100965942

IUPACtert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
SMILESC/C=C(\CC(=O)OCC)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-12(11-14(18)20-7-2)13-9-8-10-17(13)15(19)21-16(3,4)5/h6,13H,7-11H2,1-5H3/b12-6+
InChIKeyQMRGICZOLXBRSM-WUXMJOGZSA-N
MW297.40 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate (PubChem CID 100965942) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
PubChem CID100965942
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
SMILESC/C=C(\CC(=O)OCC)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-12(11-14(18)20-7-2)13-9-8-10-17(13)15(19)21-16(3,4)5/h6,13H,7-11H2,1-5H3/b12-6+
InChIKeyQMRGICZOLXBRSM-WUXMJOGZSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.29
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

ethyl 3-[(2S)-5-oxo-1-pent-4-enylpyrrolidin-2-yl]but-3-enoate
CID 16680382
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]acetate
CID 16680383
ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 135055364
Tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 166446541
Tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate
CID 101086374
ethyl 2-[(8S)-3-oxo-5,6,7,8-tetrahydropyrrolizin-1-yl]acetate
CID 10081816
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]piperidine-1-carboxylate
CID 10712140
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]piperidine-1-carboxylate
CID 10828848
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
Tert-butyl 2-(5-ethoxy-2-methyl-5-oxopent-2-en-3-yl)pyrrolidine-1-carboxylate
CID 100965946
tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate
CID 101421560
ethyl 2-[(9aS)-3-oxo-1,2,5,6,7,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]propanoate
CID 101582778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate (CID 100965942) is tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate is C/C=C(\CC(=O)OCC)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is QMRGICZOLXBRSM-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-12(11-14(18)20-7-2)13-9-8-10-17(13)15(19)21-16(3,4)5/h6,13H,7-11H2,1-5H3/b12-6+.
What are the key properties of tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100965942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).