tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

C21H29FN2O3 — CID 66523359

IUPACtert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCN(C)/C=C/C(=O)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29FN2O3/c1-20(2,3)27-19(26)24-14-11-21(12-15-24,18(25)10-13-23(4)5)16-6-8-17(22)9-7-16/h6-10,13H,11-12,14-15H2,1-5H3/b13-10+
InChIKeySDYSZYJGXMZDFC-JLHYYAGUSA-N
MW376.47 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 66523359) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID66523359
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Nametert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCN(C)/C=C/C(=O)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H29FN2O3/c1-20(2,3)27-19(26)24-14-11-21(12-15-24,18(25)10-13-23(4)5)16-6-8-17(22)9-7-16/h6-10,13H,11-12,14-15H2,1-5H3/b13-10+
InChIKeySDYSZYJGXMZDFC-JLHYYAGUSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.74
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

tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 59367830
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-[2-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 87665157
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-[2-[[1-(4-fluorophenyl)cyclopentyl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 56503091
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
tert-butyl 2-[bis(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 130404438
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 66523359) is tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is CN(C)/C=C/C(=O)C1(c2ccc(F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is SDYSZYJGXMZDFC-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-20(2,3)27-19(26)24-14-11-21(12-15-24,18(25)10-13-23(4)5)16-6-8-17(22)9-7-16/h6-10,13H,11-12,14-15H2,1-5H3/b13-10+.
What are the key properties of tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 376.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 66523359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).