tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C21H26N2O4 — CID 70229857

IUPACtert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CO)c2)c1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-7-18(23)14-26-19-10-17(11-22-12-19)16-6-4-5-15(9-16)13-24/h4-6,9-12,18,24H,7-8,13-14H2,1-3H3/t18-/m0/s1
InChIKeyAGPCYEHGNFRQJM-SFHVURJKSA-N
MW370.45 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 70229857) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID70229857
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CO)c2)c1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-7-18(23)14-26-19-10-17(11-22-12-19)16-6-4-5-15(9-16)13-24/h4-6,9-12,18,24H,7-8,13-14H2,1-3H3/t18-/m0/s1
InChIKeyAGPCYEHGNFRQJM-SFHVURJKSA-N
XLogP3.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 70229857) is tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cncc(-c2cccc(CO)c2)c1.
What is the InChIKey of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is AGPCYEHGNFRQJM-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)27-20(25)23-8-7-18(23)14-26-19-10-17(11-22-12-19)16-6-4-5-15(9-16)13-24/h4-6,9-12,18,24H,7-8,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 70229857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).