tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid

C20H31FN2O4 — CID 67854468

IUPACtert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
SMILESCOc1ccc(F)cc1OCCCN1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C20H31FN2O4/c1-20(2,3)23(19(24)25)16-8-11-22(12-9-16)10-5-13-27-18-14-15(21)6-7-17(18)26-4/h6-7,14,16H,5,8-13H2,1-4H3,(H,24,25)
InChIKeyLBTJBCDRKFXQLB-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid (PubChem CID 67854468) has the molecular formula C20H31FN2O4 and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
PubChem CID67854468
Molecular FormulaC20H31FN2O4
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Nametert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid
SMILESCOc1ccc(F)cc1OCCCN1CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C20H31FN2O4/c1-20(2,3)23(19(24)25)16-8-11-22(12-9-16)10-5-13-27-18-14-15(21)6-7-17(18)26-4/h6-7,14,16H,5,8-13H2,1-4H3,(H,24,25)
InChIKeyLBTJBCDRKFXQLB-UHFFFAOYSA-N
XLogP3.85
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid (CID 67854468) is tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid is COc1ccc(F)cc1OCCCN1CCC(N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid?
The InChIKey is LBTJBCDRKFXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2O4/c1-20(2,3)23(19(24)25)16-8-11-22(12-9-16)10-5-13-27-18-14-15(21)6-7-17(18)26-4/h6-7,14,16H,5,8-13H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid has a molecular weight of 382.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[3-(5-fluoro-2-methoxyphenoxy)propyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 67854468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).