tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate

C19H27ClFNO3 — CID 70916211

IUPACtert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
SMILESCOCC(c1ccc(F)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClFNO3/c1-19(2,3)25-18(23)22-9-7-13(8-10-22)15(12-24-4)14-5-6-17(21)16(20)11-14/h5-6,11,13,15H,7-10,12H2,1-4H3
InChIKeyVDUDFFPFUXFRME-UHFFFAOYSA-N
MW371.88 g/mol
LogP4.86
Rot. Bonds4

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

tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate (PubChem CID 70916211) has the molecular formula C19H27ClFNO3 and a molecular weight of 371.88 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
PubChem CID70916211
Molecular FormulaC19H27ClFNO3
Molecular Weight371.88 g/mol
Exact Mass371.17
IUPAC Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
SMILESCOCC(c1ccc(F)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H27ClFNO3/c1-19(2,3)25-18(23)22-9-7-13(8-10-22)15(12-24-4)14-5-6-17(21)16(20)11-14/h5-6,11,13,15H,7-10,12H2,1-4H3
InChIKeyVDUDFFPFUXFRME-UHFFFAOYSA-N
XLogP4.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.88
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
CID 71219472
tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
CID 71072832
tert-butyl 4-[1-(4-fluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]piperidine-1-carboxylate
CID 155674403
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 60580692
tert-butyl 4-[2-amino-1-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 112538815
tert-butyl 4-[2-hydroxy-1-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 143382792
tert-butyl 4-[1-(4-carbamoyl-2-methylphenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 152838956
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[(2S)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926592
tert-butyl 4-[(2R)-2-amino-2-(4-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 124926593
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 3-[(3,4-dichlorophenyl)-hydrazinylmethyl]pyrrolidine-1-carboxylate
CID 107093075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate (CID 70916211) is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate is COCC(c1ccc(F)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate?
The InChIKey is VDUDFFPFUXFRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFNO3/c1-19(2,3)25-18(23)22-9-7-13(8-10-22)15(12-24-4)14-5-6-17(21)16(20)11-14/h5-6,11,13,15H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate has a molecular weight of 371.88 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70916211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).