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

C19H27ClFNO4 — CID 59382915

IUPACtert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(OCCO)c2cccc(Cl)c2F)C1
InChIInChI=1S/C19H27ClFNO4/c1-19(2,3)26-18(24)22-9-5-6-13(12-22)17(25-11-10-23)14-7-4-8-15(20)16(14)21/h4,7-8,13,17,23H,5-6,9-12H2,1-3H3/t13-,17?/m1/s1
InChIKeyOSTYVRWDWJVHEF-FWJOYPJLSA-N
MW387.88 g/mol
LogP4.18
Rot. Bonds5

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

tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (PubChem CID 59382915) has the molecular formula C19H27ClFNO4 and a molecular weight of 387.88 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
PubChem CID59382915
Molecular FormulaC19H27ClFNO4
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Nametert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(OCCO)c2cccc(Cl)c2F)C1
InChIInChI=1S/C19H27ClFNO4/c1-19(2,3)26-18(24)22-9-5-6-13(12-22)17(25-11-10-23)14-7-4-8-15(20)16(14)21/h4,7-8,13,17,23H,5-6,9-12H2,1-3H3/t13-,17?/m1/s1
InChIKeyOSTYVRWDWJVHEF-FWJOYPJLSA-N
XLogP4.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.88
LogP ≤ 54.18
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-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (CID 59382915) is tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(OCCO)c2cccc(Cl)c2F)C1.
What is the InChIKey of tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is OSTYVRWDWJVHEF-FWJOYPJLSA-N. The full InChI is InChI=1S/C19H27ClFNO4/c1-19(2,3)26-18(24)22-9-5-6-13(12-22)17(25-11-10-23)14-7-4-8-15(20)16(14)21/h4,7-8,13,17,23H,5-6,9-12H2,1-3H3/t13-,17?/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate has a molecular weight of 387.88 g/mol, XLogP of 4.18, 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-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59382915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).