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

C19H27ClFNO4 — CID 67191107

IUPACtert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(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
InChIKeyOSTYVRWDWJVHEF-UHFFFAOYSA-N
MW387.88 g/mol
LogP4.18
Rot. Bonds5

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

tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (PubChem CID 67191107) has the molecular formula C19H27ClFNO4 and a molecular weight of 387.88 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
PubChem CID67191107
Molecular FormulaC19H27ClFNO4
Molecular Weight387.88 g/mol
Exact Mass387.16
IUPAC Nametert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(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
InChIKeyOSTYVRWDWJVHEF-UHFFFAOYSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl (3R)-3-[(2,3-difluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate
CID 59201577
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
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 3-[2-acetamidoethoxy-[3-fluoro-2-(3-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 68692168
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
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 (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl 3-[1-(2,3-dichlorophenyl)ethylamino]azepane-1-carboxylate
CID 114079617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate (CID 67191107) is tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(OCCO)c2cccc(Cl)c2F)C1.
What is the InChIKey of tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
The InChIKey is OSTYVRWDWJVHEF-UHFFFAOYSA-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.
What are the key properties of tert-butyl 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate?
tert-butyl 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 3-[(3-chloro-2-fluorophenyl)-(2-hydroxyethoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67191107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).