ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate

C14H23F2NO2 — CID 151785741

IUPACethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1CCC(F)(F)CN1C(C)(C)C
InChIInChI=1S/C14H23F2NO2/c1-5-19-12(18)7-6-11-8-9-14(15,16)10-17(11)13(2,3)4/h6-7,11H,5,8-10H2,1-4H3/t11-/m1/s1
InChIKeyRVOHUCSDMQFRPL-LLVKDONJSA-N
MW275.34 g/mol
LogP3.00
Rot. Bonds3

About ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate

ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate (PubChem CID 151785741) has the molecular formula C14H23F2NO2 and a molecular weight of 275.34 g/mol. Its IUPAC name is ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate
PubChem CID151785741
Molecular FormulaC14H23F2NO2
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nameethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate
SMILESCCOC(=O)C=C[C@@H]1CCC(F)(F)CN1C(C)(C)C
InChIInChI=1S/C14H23F2NO2/c1-5-19-12(18)7-6-11-8-9-14(15,16)10-17(11)13(2,3)4/h6-7,11H,5,8-10H2,1-4H3/t11-/m1/s1
InChIKeyRVOHUCSDMQFRPL-LLVKDONJSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 118102835
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 121483189
(S)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-5,5-difluoropiperidine-1-carboxylate
CID 121483199
ethyl (E)-3-(5,5-difluoro-1-methylpiperidin-2-yl)prop-2-enoate
CID 122416810
tert-butyl (E)-5-(3,3-difluoropiperidin-1-yl)pent-2-enoate
CID 129204654
tert-butyl (E)-5-(4,4-difluoropiperidin-1-yl)pent-2-enoate
CID 129204881
tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate
CID 129204916
(R)-tert-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-5,5-difluoropiperidine-1-carboxylate
CID 131748747
tert-butyl (2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-difluoropiperidine-1-carboxylate
CID 140752907
2-(3-Ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylic acid
CID 152690947
ethyl (E)-3-(3-fluoro-1-methylpiperidin-3-yl)prop-2-enoate
CID 155238178
Tert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-5,5-difluoropiperidine-1-carboxylate
CID 173641821

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate (CID 151785741) is ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate is CCOC(=O)C=C[C@@H]1CCC(F)(F)CN1C(C)(C)C.
What is the InChIKey of ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate?
The InChIKey is RVOHUCSDMQFRPL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23F2NO2/c1-5-19-12(18)7-6-11-8-9-14(15,16)10-17(11)13(2,3)4/h6-7,11H,5,8-10H2,1-4H3/t11-/m1/s1.
What are the key properties of ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate?
ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate has a molecular weight of 275.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2S)-1-tert-butyl-5,5-difluoropiperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 151785741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).