tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene

C30H38N2O4 — CID 143976917

IUPACtert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene
SMILESCOCCc1cccc(-c2cncc(OCC3CCN3C(=O)OC(C)(C)C)c2)c1.Cc1ccccc1
InChIInChI=1S/C23H30N2O4.C7H8/c1-23(2,3)29-22(26)25-10-8-20(25)16-28-21-13-19(14-24-15-21)18-7-5-6-17(12-18)9-11-27-4;1-7-5-3-2-4-6-7/h5-7,12-15,20H,8-11,16H2,1-4H3;2-6H,1H3
InChIKeyDEIIECSYMWFAOP-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.32
Rot. Bonds7

About tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene

tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene (PubChem CID 143976917) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene.

Molecular Properties

Compound Nametert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene
PubChem CID143976917
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Nametert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene
SMILESCOCCc1cccc(-c2cncc(OCC3CCN3C(=O)OC(C)(C)C)c2)c1.Cc1ccccc1
InChIInChI=1S/C23H30N2O4.C7H8/c1-23(2,3)29-22(26)25-10-8-20(25)16-28-21-13-19(14-24-15-21)18-7-5-6-17(12-18)9-11-27-4;1-7-5-3-2-4-6-7/h5-7,12-15,20H,8-11,16H2,1-4H3;2-6H,1H3
InChIKeyDEIIECSYMWFAOP-UHFFFAOYSA-N
XLogP6.32
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-[[5-[3-(3-phenylpropoxy)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371677
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 22872652
tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 143977020
tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate;3-[3-[5-[[(2S)-pyrrolidin-2-yl]methoxy]-3-pyridinyl]phenyl]propan-1-ol
CID 157086129
tert-butyl (2S)-2-[(5-bromo-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[3-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[[5-[4-(3-hydroxypropyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;3-(3-iodophenyl)propan-1-ol;3-(4-iodophenyl)propan-1-ol
CID 158562597
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[[5-[1-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 68611863
benzyl (2S)-2-[[5-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;benzyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate;tert-butyl N-[(3-iodophenyl)methyl]carbamate
CID 158265983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene?
The IUPAC name of tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene (CID 143976917) is tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene.
What is the SMILES notation for tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene?
The canonical SMILES for tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene is COCCc1cccc(-c2cncc(OCC3CCN3C(=O)OC(C)(C)C)c2)c1.Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene?
The InChIKey is DEIIECSYMWFAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.C7H8/c1-23(2,3)29-22(26)25-10-8-20(25)16-28-21-13-19(14-24-15-21)18-7-5-6-17(12-18)9-11-27-4;1-7-5-3-2-4-6-7/h5-7,12-15,20H,8-11,16H2,1-4H3;2-6H,1H3.
What are the key properties of tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene?
tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene has a molecular weight of 490.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-[3-(2-methoxyethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate;toluene is sourced from PubChem (CID 143976917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).