tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate

C16H22ClFN2O2 — CID 165457824

IUPACtert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1c1ccc(F)cc1Cl
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(19)9-14(20)12-5-4-10(18)8-13(12)17/h4-5,8,11,14H,6-7,9,19H2,1-3H3
InChIKeyPRQDPCJCAZGPST-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.88
Rot. Bonds1

About tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 165457824) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
PubChem CID165457824
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Nametert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1c1ccc(F)cc1Cl
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(19)9-14(20)12-5-4-10(18)8-13(12)17/h4-5,8,11,14H,6-7,9,19H2,1-3H3
InChIKeyPRQDPCJCAZGPST-UHFFFAOYSA-N
XLogP3.88
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-2-(2-bromo-4-fluorophenyl)piperidine-1-carboxylate
CID 165451030
tert-butyl 4-amino-2-(3-bromo-5-fluorophenyl)piperidine-1-carboxylate
CID 165457136
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (3S)-3-(4-amino-2-chlorophenyl)morpholine-4-carboxylate
CID 172748859
2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 158663227
tert-butyl 2-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 135283904
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
4-(2-chloro-4-fluorophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53411340
tert-butyl 2-[2-chloro-4-(1-methoxyethenyl)phenyl]piperidine-1-carboxylate
CID 176939974
tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate (CID 165457824) is tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N)CC1c1ccc(F)cc1Cl.
What is the InChIKey of tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is PRQDPCJCAZGPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-6-11(19)9-14(20)12-5-4-10(18)8-13(12)17/h4-5,8,11,14H,6-7,9,19H2,1-3H3.
What are the key properties of tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 328.82 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 165457824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).