tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate

C18H28FNO4 — CID 172640155

IUPACtert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C/C1CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28FNO4/c1-5-23-16(21)15(19)11-13-10-14(13)12-6-8-20(9-7-12)17(22)24-18(2,3)4/h11-14H,5-10H2,1-4H3/b15-11-
InChIKeyCNACTODNZRLKBN-PTNGSMBKSA-N
MW341.42 g/mol
LogP3.69
Rot. Bonds4

About tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 172640155) has the molecular formula C18H28FNO4 and a molecular weight of 341.42 g/mol. Its IUPAC name is tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID172640155
Molecular FormulaC18H28FNO4
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Nametert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C/C1CC1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28FNO4/c1-5-23-16(21)15(19)11-13-10-14(13)12-6-8-20(9-7-12)17(22)24-18(2,3)4/h11-14H,5-10H2,1-4H3/b15-11-
InChIKeyCNACTODNZRLKBN-PTNGSMBKSA-N
XLogP3.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-ethyl 2-fluoro-3-(N-Boc-piperdin-4-yl)propenoate
CID 66561288
tert-butyl (3R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate
CID 126739347
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-fluoropiperidine-1-carboxylate
CID 131997118
Tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3-fluoropiperidine-1-carboxylate
CID 135341755
tert-butyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3-difluoropiperidine-1-carboxylate
CID 138732007
Tert-butyl 5-(3-ethoxy-3-oxoprop-1-enyl)-3,3-difluoropiperidine-1-carboxylate
CID 138732008
tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-fluoropiperidine-1-carboxylate
CID 170321691
tert-butyl 3-[(Z)-2-fluoro-4-methoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate
CID 176578845
tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3,3-difluoropiperidine-1-carboxylate
CID 178976556
tert-butyl 4-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 105525241
Ethyl 4-(N-BOC-4-piperidyl)trans-crotonate
CID 10017534
tert-butyl 4-[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]piperidine-1-carboxylate
CID 11301393

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate (CID 172640155) is tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate is CCOC(=O)/C(F)=C/C1CC1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is CNACTODNZRLKBN-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H28FNO4/c1-5-23-16(21)15(19)11-13-10-14(13)12-6-8-20(9-7-12)17(22)24-18(2,3)4/h11-14H,5-10H2,1-4H3/b15-11-.
What are the key properties of tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 341.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 172640155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).