tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate

C30H43N3O7 — CID 67592458

IUPACtert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)C(O)C1CCN1.CC(C)(C)OC(=O)C(Oc1cncc(OCc2ccccc2)c1)[C@@H]1CCN1
InChIInChI=1S/C21H26N2O4.C9H17NO3/c1-21(2,3)27-20(24)19(18-9-10-23-18)26-17-11-16(12-22-13-17)25-14-15-7-5-4-6-8-15;1-9(2,3)13-8(12)7(11)6-4-5-10-6/h4-8,11-13,18-19,23H,9-10,14H2,1-3H3;6-7,10-11H,4-5H2,1-3H3/t18-,19?;/m0./s1
InChIKeyJKLXVQILGNASOJ-HMEPSURWSA-N
MW557.69 g/mol
LogP3.16
Rot. Bonds9

About tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate

tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate (PubChem CID 67592458) has the molecular formula C30H43N3O7 and a molecular weight of 557.69 g/mol. Its IUPAC name is tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate
PubChem CID67592458
Molecular FormulaC30H43N3O7
Molecular Weight557.69 g/mol
Exact Mass557.31
IUPAC Nametert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate
SMILESCC(C)(C)OC(=O)C(O)C1CCN1.CC(C)(C)OC(=O)C(Oc1cncc(OCc2ccccc2)c1)[C@@H]1CCN1
InChIInChI=1S/C21H26N2O4.C9H17NO3/c1-21(2,3)27-20(24)19(18-9-10-23-18)26-17-11-16(12-22-13-17)25-14-15-7-5-4-6-8-15;1-9(2,3)13-8(12)7(11)6-4-5-10-6/h4-8,11-13,18-19,23H,9-10,14H2,1-3H3;6-7,10-11H,4-5H2,1-3H3/t18-,19?;/m0./s1
InChIKeyJKLXVQILGNASOJ-HMEPSURWSA-N
XLogP3.16
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(2S)-azetidin-2-yl]-2-[[6-(hydroxymethyl)-5-methyl-3-pyridinyl]oxy]acetate
CID 70085002
tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-ethenyl-6-fluoro-3-pyridinyl)oxy]acetate
CID 67592521
tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(6-ethenyl-3-pyridinyl)oxy]acetate
CID 70083410
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
tert-butyl (2S)-2-(azetidin-2-yl)-2-hydroxyacetate
CID 67425861
tert-butyl (E)-3-amino-3-(5-phenylmethoxy-3-pyridinyl)prop-2-enoate
CID 71259022
tert-butyl 2-[[5,6-bis(ethenyl)-3-pyridinyl]oxy]-2-[(2S)-pyrrolidin-2-yl]acetate
CID 67622874
2-[cyclopropyl-[(5-phenylmethoxy-3-pyridinyl)methyl]amino]propanoic acid
CID 122100417
N-methyl-5-phenylmethoxypyridine-3-carboxamide
CID 123214761
(6R)-3-(5-phenylmethoxy-3-pyridinyl)-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxylic acid
CID 174230404
methyl 5-phenylmethoxypyridine-3-carboxylate
CID 57421820
tert-butyl (2R)-2-hydroxy-2-[(2R)-3-oxo-4-(3-phenylmethoxyphenyl)morpholin-2-yl]acetate
CID 58290450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate?
The IUPAC name of tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate (CID 67592458) is tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate?
The canonical SMILES for tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate is CC(C)(C)OC(=O)C(O)C1CCN1.CC(C)(C)OC(=O)C(Oc1cncc(OCc2ccccc2)c1)[C@@H]1CCN1.
What is the InChIKey of tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate?
The InChIKey is JKLXVQILGNASOJ-HMEPSURWSA-N. The full InChI is InChI=1S/C21H26N2O4.C9H17NO3/c1-21(2,3)27-20(24)19(18-9-10-23-18)26-17-11-16(12-22-13-17)25-14-15-7-5-4-6-8-15;1-9(2,3)13-8(12)7(11)6-4-5-10-6/h4-8,11-13,18-19,23H,9-10,14H2,1-3H3;6-7,10-11H,4-5H2,1-3H3/t18-,19?;/m0./s1.
What are the key properties of tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate?
tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate has a molecular weight of 557.69 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azetidin-2-yl)-2-hydroxyacetate;tert-butyl 2-[(2S)-azetidin-2-yl]-2-[(5-phenylmethoxy-3-pyridinyl)oxy]acetate is sourced from PubChem (CID 67592458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).