tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate

C21H32FN3O3 — CID 52682416

IUPACtert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32FN3O3/c1-5-25(14-16-7-6-8-17(22)13-16)19(26)15-24-11-9-18(10-12-24)23-20(27)28-21(2,3)4/h6-8,13,18H,5,9-12,14-15H2,1-4H3,(H,23,27)
InChIKeyYYJIKZFGNHVJNY-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.16
Rot. Bonds6

About tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 52682416) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID52682416
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Nametert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCCN(Cc1cccc(F)c1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H32FN3O3/c1-5-25(14-16-7-6-8-17(22)13-16)19(26)15-24-11-9-18(10-12-24)23-20(27)28-21(2,3)4/h6-8,13,18H,5,9-12,14-15H2,1-4H3,(H,23,27)
InChIKeyYYJIKZFGNHVJNY-UHFFFAOYSA-N
XLogP3.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[4-[(3-fluorophenyl)methylamino]cyclohexyl]carbamate
CID 86277339
3-cyclopentyl-1-ethyl-1-[(3-fluorophenyl)methyl]urea
CID 38162216
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[3-[(3-fluorophenyl)methyl]cyclobutyl]carbamate
CID 167553603
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-4-yl]carbamate
CID 55921514
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75993992
1-[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8530730
tert-butyl N-[1-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 166226334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate (CID 52682416) is tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate is CCN(Cc1cccc(F)c1)C(=O)CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is YYJIKZFGNHVJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-5-25(14-16-7-6-8-17(22)13-16)19(26)15-24-11-9-18(10-12-24)23-20(27)28-21(2,3)4/h6-8,13,18H,5,9-12,14-15H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 393.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 52682416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).