tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate

C16H23ClN2O3 — CID 171833683

IUPACtert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N)ccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-10-11(18)4-5-13(14)17/h4-5,10,12H,6-9,18H2,1-3H3
InChIKeyWIEJUSXKZHNLRR-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate

tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate (PubChem CID 171833683) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
PubChem CID171833683
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(N)ccc2Cl)CC1
InChIInChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-10-11(18)4-5-13(14)17/h4-5,10,12H,6-9,18H2,1-3H3
InChIKeyWIEJUSXKZHNLRR-UHFFFAOYSA-N
XLogP3.70
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
CID 159437456
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 118120726
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[4-amino-2-(4-methoxy-2-methyl-4-oxobutoxy)phenoxy]piperidine-1-carboxylate
CID 142076376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate (CID 171833683) is tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(N)ccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate?
The InChIKey is WIEJUSXKZHNLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)21-14-10-11(18)4-5-13(14)17/h4-5,10,12H,6-9,18H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 171833683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).