tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate

C19H28ClFN2O3 — CID 59382850

IUPACtert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2F)C1
InChIInChI=1S/C19H28ClFN2O3/c1-19(2,3)26-18(24)23-10-5-6-13(12-23)17(25-11-9-22)14-7-4-8-15(20)16(14)21/h4,7-8,13,17H,5-6,9-12,22H2,1-3H3/t13-,17-/m1/s1
InChIKeyWISOWNOSTAZWSG-CXAGYDPISA-N
MW386.90 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 59382850) has the molecular formula C19H28ClFN2O3 and a molecular weight of 386.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID59382850
Molecular FormulaC19H28ClFN2O3
Molecular Weight386.90 g/mol
Exact Mass386.18
IUPAC Nametert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2F)C1
InChIInChI=1S/C19H28ClFN2O3/c1-19(2,3)26-18(24)23-10-5-6-13(12-23)17(25-11-9-22)14-7-4-8-15(20)16(14)21/h4,7-8,13,17H,5-6,9-12,22H2,1-3H3/t13-,17-/m1/s1
InChIKeyWISOWNOSTAZWSG-CXAGYDPISA-N
XLogP4.14
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.90
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 67191107
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
2-[(S)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethanamine
CID 69261997
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
methyl N-[2-[(R)-[(3R)-1-[(2-amino-3-cyclohexylpropyl)carbamoyl]piperidin-3-yl]-(3-chloro-2-fluorophenyl)methoxy]ethyl]carbamate
CID 59201380
tert-butyl 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 68692168
methyl N-[2-[(R)-(3-chloro-2-fluorophenyl)-[(3R)-1-[[1-(1-fluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 68716725
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
(3S)-3-[(R)-(3-chloro-2-fluorophenyl)-[3-(ethylamino)-3-oxopropoxy]methyl]-N-[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 123899521
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate (CID 59382850) is tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is WISOWNOSTAZWSG-CXAGYDPISA-N. The full InChI is InChI=1S/C19H28ClFN2O3/c1-19(2,3)26-18(24)23-10-5-6-13(12-23)17(25-11-9-22)14-7-4-8-15(20)16(14)21/h4,7-8,13,17H,5-6,9-12,22H2,1-3H3/t13-,17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 386.90 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59382850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).