tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate

C21H31FN2O3 — CID 52511834

IUPACtert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
SMILESC[C@H](CC(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H31FN2O3/c1-15(17-5-7-18(22)8-6-17)13-19(25)24-11-9-16(10-12-24)14-23-20(26)27-21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyJAMJXDRATJNMNT-OAHLLOKOSA-N
MW378.49 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate (PubChem CID 52511834) has the molecular formula C21H31FN2O3 and a molecular weight of 378.49 g/mol. Its IUPAC name is tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
PubChem CID52511834
Molecular FormulaC21H31FN2O3
Molecular Weight378.49 g/mol
Exact Mass378.23
IUPAC Nametert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate
SMILESC[C@H](CC(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H31FN2O3/c1-15(17-5-7-18(22)8-6-17)13-19(25)24-11-9-16(10-12-24)14-23-20(26)27-21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,23,26)/t15-/m1/s1
InChIKeyJAMJXDRATJNMNT-OAHLLOKOSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

2-[1-[3-(4-fluorophenyl)butanoyl]piperidin-4-yl]acetic acid
CID 119178715
tert-butyl N-[2-[4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916658
tert-butyl N-[[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]methyl]carbamate
CID 171479743
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one
CID 119645141
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55919453
tert-butyl N-[3-oxo-3-[4-[[2-(4-propan-2-ylphenoxy)propanoylamino]methyl]piperidin-1-yl]propyl]carbamate
CID 108919318
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl N-[2-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916462
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate (CID 52511834) is tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate is C[C@H](CC(=O)N1CCC(CNC(=O)OC(C)(C)C)CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is JAMJXDRATJNMNT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H31FN2O3/c1-15(17-5-7-18(22)8-6-17)13-19(25)24-11-9-16(10-12-24)14-23-20(26)27-21(2,3)4/h5-8,15-16H,9-14H2,1-4H3,(H,23,26)/t15-/m1/s1.
What are the key properties of tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 378.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(3R)-3-(4-fluorophenyl)butanoyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 52511834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).