tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate

C19H28FN3O3 — CID 58547336

IUPACtert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1
InChIInChI=1S/C19H28FN3O3/c1-19(2,3)26-18(25)23-10-14(11-23)17-16(8-15(20)9-21-17)22-6-4-13(12-24)5-7-22/h8-9,13-14,24H,4-7,10-12H2,1-3H3
InChIKeyNRKWBTPDXGDBSU-UHFFFAOYSA-N
MW365.45 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate

tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate (PubChem CID 58547336) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
PubChem CID58547336
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Nametert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1
InChIInChI=1S/C19H28FN3O3/c1-19(2,3)26-18(25)23-10-14(11-23)17-16(8-15(20)9-21-17)22-6-4-13(12-24)5-7-22/h8-9,13-14,24H,4-7,10-12H2,1-3H3
InChIKeyNRKWBTPDXGDBSU-UHFFFAOYSA-N
XLogP2.76
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-[4-(hydroxymethyl)piperidin-1-yl]quinoxalin-2-yl]azetidine-1-carboxylate
CID 58546998
tert-butyl 4-(3-acetyloxy-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 59505097
tert-butyl 3-(3-fluoro-5-methyl-2-pyridinyl)pyrrolidine-1-carboxylate
CID 145296635
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 4-[3-[(2S)-1-(dimethylamino)butan-2-yl]oxy-5-fluoro-2-pyridinyl]piperidine-1-carboxylate
CID 59504990
tert-butyl 4-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959968
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl 4-[(5-fluoropyrimidin-2-yl)sulfinylmethyl]piperidine-1-carboxylate
CID 71630471
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate (CID 58547336) is tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ncc(F)cc2N2CCC(CO)CC2)C1.
What is the InChIKey of tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate?
The InChIKey is NRKWBTPDXGDBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-19(2,3)26-18(25)23-10-14(11-23)17-16(8-15(20)9-21-17)22-6-4-13(12-24)5-7-22/h8-9,13-14,24H,4-7,10-12H2,1-3H3.
What are the key properties of tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate?
tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-fluoro-3-[4-(hydroxymethyl)piperidin-1-yl]-2-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 58547336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).