tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate

C21H32FN3O3 — CID 39956468

IUPACtert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(C)[C@@H](CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(F)c1
InChIInChI=1S/C21H32FN3O3/c1-21(2,3)28-20(27)25-11-9-15(10-12-25)19(26)23-14-18(24(4)5)16-7-6-8-17(22)13-16/h6-8,13,15,18H,9-12,14H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyYOQQHVYFFRCRJJ-SFHVURJKSA-N
MW393.50 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 39956468) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
PubChem CID39956468
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Nametert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate
SMILESCN(C)[C@@H](CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(F)c1
InChIInChI=1S/C21H32FN3O3/c1-21(2,3)28-20(27)25-11-9-15(10-12-25)19(26)23-14-18(24(4)5)16-7-6-8-17(22)13-16/h6-8,13,15,18H,9-12,14H2,1-5H3,(H,23,26)/t18-/m0/s1
InChIKeyYOQQHVYFFRCRJJ-SFHVURJKSA-N
XLogP3.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 26011918
tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]carbamoyl]piperidine-1-carboxylate
CID 39961035
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]cyclopentanecarboxamide
CID 43020482
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 34967946
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(furan-2-carbonyl)piperidine-4-carboxamide
CID 46684535
tert-butyl 3-[1-(3-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711103
N-[2-(dimethylamino)-2-phenylethyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 51153656
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 55787308
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 24622024
tert-butyl 4-[2-(3-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 56771184
ethyl 4-[[N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328321
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55499022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate (CID 39956468) is tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate is CN(C)[C@@H](CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)c1cccc(F)c1.
What is the InChIKey of tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is YOQQHVYFFRCRJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-21(2,3)28-20(27)25-11-9-15(10-12-25)19(26)23-14-18(24(4)5)16-7-6-8-17(22)13-16/h6-8,13,15,18H,9-12,14H2,1-5H3,(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 393.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 39956468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).