tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate

C21H26N2O3 — CID 118116680

IUPACtert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23-10-11-25-15-19(23)13-16-6-4-7-17(12-16)18-8-5-9-22-14-18/h4-9,12,14,19H,10-11,13,15H2,1-3H3
InChIKeyQEWSVMQMWUYVRE-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate

tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate (PubChem CID 118116680) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
PubChem CID118116680
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOCC1Cc1cccc(-c2cccnc2)c1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23-10-11-25-15-19(23)13-16-6-4-7-17(12-16)18-8-5-9-22-14-18/h4-9,12,14,19H,10-11,13,15H2,1-3H3
InChIKeyQEWSVMQMWUYVRE-UHFFFAOYSA-N
XLogP3.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl 3-[2-(furan-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104624433
tert-butyl 3-[amino(pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 103554531
tert-butyl 3-[2-(5-bromofuran-2-yl)-2-oxoethyl]morpholine-4-carboxylate
CID 104856606
tert-butyl 3-[[4-(aminomethyl)-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 166781673
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
tert-butyl 3-[[6-(3-formylphenyl)-2-pyridinyl]oxymethyl]morpholine-4-carboxylate
CID 121284151
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306
tert-butyl 3-[(pyridin-2-ylmethylamino)methyl]morpholine-4-carboxylate
CID 107249690

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate (CID 118116680) is tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOCC1Cc1cccc(-c2cccnc2)c1.
What is the InChIKey of tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate?
The InChIKey is QEWSVMQMWUYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)23-10-11-25-15-19(23)13-16-6-4-7-17(12-16)18-8-5-9-22-14-18/h4-9,12,14,19H,10-11,13,15H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate?
tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-pyridin-3-ylphenyl)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 118116680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).