tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate

C19H28ClFN2O3 — CID 58017391

IUPACtert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C19H28ClFN2O3/c1-19(2,3)26-18(24)23-9-4-5-14(12-23)17(25-10-8-22)13-6-7-16(21)15(20)11-13/h6-7,11,14,17H,4-5,8-10,12,22H2,1-3H3/t14-,17+/m1/s1
InChIKeyYTJUGVRVTLTDFK-PBHICJAKSA-N
MW386.90 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 58017391) 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-4-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID58017391
Molecular FormulaC19H28ClFN2O3
Molecular Weight386.90 g/mol
Exact Mass386.18
IUPAC Nametert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C19H28ClFN2O3/c1-19(2,3)26-18(24)23-9-4-5-14(12-23)17(25-10-8-22)13-6-7-16(21)15(20)11-13/h6-7,11,14,17H,4-5,8-10,12,22H2,1-3H3/t14-,17+/m1/s1
InChIKeyYTJUGVRVTLTDFK-PBHICJAKSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate (CID 58017391) is tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is YTJUGVRVTLTDFK-PBHICJAKSA-N. The full InChI is InChI=1S/C19H28ClFN2O3/c1-19(2,3)26-18(24)23-9-4-5-14(12-23)17(25-10-8-22)13-6-7-16(21)15(20)11-13/h6-7,11,14,17H,4-5,8-10,12,22H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-fluorophenyl)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-4-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-4-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58017391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).