(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride

C12H18ClF2NO4 — CID 142800262

IUPAC(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/C(=O)OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO4.ClH/c13-12(14)4-7-15(8-5-12)6-1-9-19-11(18)3-2-10(16)17;/h2-3H,1,4-9H2,(H,16,17);1H/b3-2+;
InChIKeyUSYSRSUKSNETIL-SQQVDAMQSA-N
MW313.73 g/mol
LogP1.71
Rot. Bonds6

About (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride

(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride (PubChem CID 142800262) has the molecular formula C12H18ClF2NO4 and a molecular weight of 313.73 g/mol. Its IUPAC name is (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride
PubChem CID142800262
Molecular FormulaC12H18ClF2NO4
Molecular Weight313.73 g/mol
Exact Mass313.09
IUPAC Name(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/C(=O)OCCCN1CCC(F)(F)CC1
InChIInChI=1S/C12H17F2NO4.ClH/c13-12(14)4-7-15(8-5-12)6-1-9-19-11(18)3-2-10(16)17;/h2-3H,1,4-9H2,(H,16,17);1H/b3-2+;
InChIKeyUSYSRSUKSNETIL-SQQVDAMQSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.73
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propoxy]-4-oxobut-2-enoic acid
CID 142800259
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl but-2-enedioate
CID 123921110
4-O-[2-(4,4-difluoropiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 85471584
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
4-O-[2-(4-fluoro-4-methylpiperidin-1-yl)ethyl] 1-O-methyl (E)-but-2-enedioate
CID 134570192
1-O-ethyl 4-O-(3-morpholin-4-ylpropyl) but-2-enedioate
CID 78155177
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
(E)-4-(4,4-difluoropiperidin-1-yl)-4-oxobut-2-enoic acid
CID 116991137
4-(4-hydroxybutoxy)-4-oxobut-2-enoic acid
CID 54424578
(Z)-4-butoxy-4-oxobut-2-enoic acid
CID 175730618
bis[3-[3-(1-methylpyrrol-2-yl)-3-phenylpyrrolidin-1-yl]propyl] (E)-but-2-enedioate
CID 70276390

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride (CID 142800262) is (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/C(=O)OCCCN1CCC(F)(F)CC1.
What is the InChIKey of (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride?
The InChIKey is USYSRSUKSNETIL-SQQVDAMQSA-N. The full InChI is InChI=1S/C12H17F2NO4.ClH/c13-12(14)4-7-15(8-5-12)6-1-9-19-11(18)3-2-10(16)17;/h2-3H,1,4-9H2,(H,16,17);1H/b3-2+;.
What are the key properties of (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride?
(E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride has a molecular weight of 313.73 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(4,4-difluoropiperidin-1-yl)propoxy]-4-oxobut-2-enoic acid;hydrochloride is sourced from PubChem (CID 142800262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).