tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate

C18H26ClFN2O4 — CID 70652798

IUPACtert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ncc(C[C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C18H26ClFN2O4/c1-17(2,3)26-16(25)22-6-4-18(20,5-7-22)15-14(19)9-12(10-21-15)8-13(24)11-23/h9-10,13,23-24H,4-8,11H2,1-3H3/t13-/m0/s1
InChIKeyMFAZRFWNHFEKQZ-ZDUSSCGKSA-N
MW388.87 g/mol
LogP2.83
Rot. Bonds4

About tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 70652798) has the molecular formula C18H26ClFN2O4 and a molecular weight of 388.87 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
PubChem CID70652798
Molecular FormulaC18H26ClFN2O4
Molecular Weight388.87 g/mol
Exact Mass388.16
IUPAC Nametert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)(c2ncc(C[C@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C18H26ClFN2O4/c1-17(2,3)26-16(25)22-6-4-18(20,5-7-22)15-14(19)9-12(10-21-15)8-13(24)11-23/h9-10,13,23-24H,4-8,11H2,1-3H3/t13-/m0/s1
InChIKeyMFAZRFWNHFEKQZ-ZDUSSCGKSA-N
XLogP2.83
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate (CID 70652798) is tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(c2ncc(C[C@H](O)CO)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is MFAZRFWNHFEKQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26ClFN2O4/c1-17(2,3)26-16(25)22-6-4-18(20,5-7-22)15-14(19)9-12(10-21-15)8-13(24)11-23/h9-10,13,23-24H,4-8,11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 388.87 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-5-[(2S)-2,3-dihydroxypropyl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 70652798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).