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

C20H29ClFNO3 — CID 58246917

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
SMILESCCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29ClFNO3/c1-5-12-25-18(15-9-6-10-16(21)17(15)22)14-8-7-11-23(13-14)19(24)26-20(2,3)4/h6,9-10,14,18H,5,7-8,11-13H2,1-4H3/t14-,18-/m1/s1
InChIKeyZXZRZXMCFREAOA-RDTXWAMCSA-N
MW385.91 g/mol
LogP5.59
Rot. Bonds5

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

tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate (PubChem CID 58246917) has the molecular formula C20H29ClFNO3 and a molecular weight of 385.91 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
PubChem CID58246917
Molecular FormulaC20H29ClFNO3
Molecular Weight385.91 g/mol
Exact Mass385.18
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
SMILESCCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H29ClFNO3/c1-5-12-25-18(15-9-6-10-16(21)17(15)22)14-8-7-11-23(13-14)19(24)26-20(2,3)4/h6,9-10,14,18H,5,7-8,11-13H2,1-4H3/t14-,18-/m1/s1
InChIKeyZXZRZXMCFREAOA-RDTXWAMCSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.91
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate (CID 58246917) is tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate is CCCO[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate?
The InChIKey is ZXZRZXMCFREAOA-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H29ClFNO3/c1-5-12-25-18(15-9-6-10-16(21)17(15)22)14-8-7-11-23(13-14)19(24)26-20(2,3)4/h6,9-10,14,18H,5,7-8,11-13H2,1-4H3/t14-,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate has a molecular weight of 385.91 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58246917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).