3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane

C44H56N4O6 — CID 160670184

IUPAC3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@@H]2COc2ccccc2)c1.c1ccc(OC[C@H]2C[C@@H]2c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIInChI=1S/C24H30N2O4.C19H22N2O2.CH4/c1-24(2,3)30-23(27)26-10-9-19(26)16-29-21-11-17(13-25-14-21)22-12-18(22)15-28-20-7-5-4-6-8-20;1-2-4-17(5-3-1)22-12-15-9-19(15)14-8-18(11-20-10-14)23-13-16-6-7-21-16;/h4-8,11,13-14,18-19,22H,9-10,12,15-16H2,1-3H3;1-5,8,10-11,15-16,19,21H,6-7,9,12-13H2;1H4/t18-,19+,22-;15-,16+,19-;/m11./s1
InChIKeyRMVFIJUJAVJLHL-USVPJYBKSA-N
MW736.95 g/mol
LogP8.29
Rot. Bonds14

About 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane

3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane (PubChem CID 160670184) has the molecular formula C44H56N4O6 and a molecular weight of 736.95 g/mol. Its IUPAC name is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane.

Molecular Properties

Compound Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane
PubChem CID160670184
Molecular FormulaC44H56N4O6
Molecular Weight736.95 g/mol
Exact Mass736.42
IUPAC Name3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@@H]2COc2ccccc2)c1.c1ccc(OC[C@H]2C[C@@H]2c2cncc(OC[C@@H]3CCN3)c2)cc1
InChIInChI=1S/C24H30N2O4.C19H22N2O2.CH4/c1-24(2,3)30-23(27)26-10-9-19(26)16-29-21-11-17(13-25-14-21)22-12-18(22)15-28-20-7-5-4-6-8-20;1-2-4-17(5-3-1)22-12-15-9-19(15)14-8-18(11-20-10-14)23-13-16-6-7-21-16;/h4-8,11,13-14,18-19,22H,9-10,12,15-16H2,1-3H3;1-5,8,10-11,15-16,19,21H,6-7,9,12-13H2;1H4/t18-,19+,22-;15-,16+,19-;/m11./s1
InChIKeyRMVFIJUJAVJLHL-USVPJYBKSA-N
XLogP8.29
TPSA104.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.95
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane with MolForge

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Related Compounds

[(1S,2S)-2-[5-[[(2S)-azetidin-2-yl]methoxy]-3-pyridinyl]cyclopropyl]methanol;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 159745918
tert-butyl (2S)-2-[[5-[(2S)-2-(2-hydroxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70879417
3-[5-[[(2R)-azetidin-2-yl]methoxy]-3-pyridinyl]-3-azabicyclo[3.1.0]hexane;tert-butyl (2R)-2-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 158454131
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
CID 158140822
CID 158140822
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2S)-2-[[5-[(1R)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371337
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(2-phenoxyethyl)cyclopropyl]pyridine
CID 59371464
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[[5-[3-(3-phenylpropoxy)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371677

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane?
The IUPAC name of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane (CID 160670184) is 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane.
What is the SMILES notation for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane?
The canonical SMILES for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc([C@H]2C[C@@H]2COc2ccccc2)c1.c1ccc(OC[C@H]2C[C@@H]2c2cncc(OC[C@@H]3CCN3)c2)cc1.
What is the InChIKey of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane?
The InChIKey is RMVFIJUJAVJLHL-USVPJYBKSA-N. The full InChI is InChI=1S/C24H30N2O4.C19H22N2O2.CH4/c1-24(2,3)30-23(27)26-10-9-19(26)16-29-21-11-17(13-25-14-21)22-12-18(22)15-28-20-7-5-4-6-8-20;1-2-4-17(5-3-1)22-12-15-9-19(15)14-8-18(11-20-10-14)23-13-16-6-7-21-16;/h4-8,11,13-14,18-19,22H,9-10,12,15-16H2,1-3H3;1-5,8,10-11,15-16,19,21H,6-7,9,12-13H2;1H4/t18-,19+,22-;15-,16+,19-;/m11./s1.
What are the key properties of 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane?
3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane has a molecular weight of 736.95 g/mol, XLogP of 8.29, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-azetidin-2-yl]methoxy]-5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]pyridine;tert-butyl (2S)-2-[[5-[(1S,2S)-2-(phenoxymethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;methane is sourced from PubChem (CID 160670184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).