tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate

C23H29FN2O4 — CID 67309118

IUPACtert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(COc2cncc(-c3cc(F)cc(CCCO)c3)c2)CCN1
InChIInChI=1S/C23H29FN2O4/c1-22(2,3)30-21(28)23(6-7-26-23)15-29-20-12-18(13-25-14-20)17-9-16(5-4-8-27)10-19(24)11-17/h9-14,26-27H,4-8,15H2,1-3H3/t23-/m0/s1
InChIKeyJWCTYCNYAKWFHO-QHCPKHFHSA-N
MW416.49 g/mol
LogP3.27
Rot. Bonds8

About tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate

tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate (PubChem CID 67309118) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate
PubChem CID67309118
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Nametert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(COc2cncc(-c3cc(F)cc(CCCO)c3)c2)CCN1
InChIInChI=1S/C23H29FN2O4/c1-22(2,3)30-21(28)23(6-7-26-23)15-29-20-12-18(13-25-14-20)17-9-16(5-4-8-27)10-19(24)11-17/h9-14,26-27H,4-8,15H2,1-3H3/t23-/m0/s1
InChIKeyJWCTYCNYAKWFHO-QHCPKHFHSA-N
XLogP3.27
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate with MolForge

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Related Compounds

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-ethylcyclopropyl]pyridine;2,2,2-trifluoroacetic acid
CID 71455342
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2,2-difluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
CID 71460784
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-fluoroethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
CID 71460786
3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]propan-1-ol;2,2,2-trifluoroacetic acid
CID 73347566
3-[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 73347567
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-[2-(trifluoromethoxy)ethyl]cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
CID 73350672
[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]methanol;2,2,2-trifluoroacetic acid
CID 73355127
3-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-5-[[(2S)-piperidin-2-yl]methoxy]pyridine;2,2,2-trifluoroacetic acid
CID 73346033
4-[2-[(1S,2R)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 73347565
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2R)-2-(2-piperidin-1-ylethyl)cyclopropyl]pyridine;2,2,2-trifluoroacetic acid
CID 73350670
4-[2-[(1R,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]pyridin-3-yl]cyclopropyl]ethyl]morpholine;2,2,2-trifluoroacetic acid
CID 73352168
N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 73349095

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate (CID 67309118) is tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(COc2cncc(-c3cc(F)cc(CCCO)c3)c2)CCN1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate?
The InChIKey is JWCTYCNYAKWFHO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-22(2,3)30-21(28)23(6-7-26-23)15-29-20-12-18(13-25-14-20)17-9-16(5-4-8-27)10-19(24)11-17/h9-14,26-27H,4-8,15H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate?
tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate has a molecular weight of 416.49 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[3-fluoro-5-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-2-carboxylate is sourced from PubChem (CID 67309118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).