tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate

C17H25N3O3 — CID 66967055

IUPACtert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc(N)c(CN2CCOCC2)c1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-15(21)5-4-13-10-14(16(18)19-11-13)12-20-6-8-22-9-7-20/h4-5,10-11H,6-9,12H2,1-3H3,(H2,18,19)/b5-4+
InChIKeyJLPYALPAKZSWJG-SNAWJCMRSA-N
MW319.41 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate

tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 66967055) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
PubChem CID66967055
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cnc(N)c(CN2CCOCC2)c1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-15(21)5-4-13-10-14(16(18)19-11-13)12-20-6-8-22-9-7-20/h4-5,10-11H,6-9,12H2,1-3H3,(H2,18,19)/b5-4+
InChIKeyJLPYALPAKZSWJG-SNAWJCMRSA-N
XLogP1.85
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate
CID 66967056
(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoic acid;5-bromo-3-(bromomethyl)pyridin-2-amine;5-bromo-3-(piperidin-1-ylmethyl)pyridin-2-amine;tert-butyl (E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]prop-2-enoate;hydrobromide
CID 161354132
(E)-3-[6-amino-5-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66967159
(E)-3-[6-amino-5-[(2-morpholin-4-ylethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 66966503
(E)-3-[6-amino-5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-(diaminomethylidene)prop-2-enamide
CID 143516499
tert-butyl (E)-3-(2-oxo-3H-[1,3]oxazolo[4,5-b]pyridin-6-yl)prop-2-enoate
CID 59456950
(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 59456971
diethyl 5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]pyridine-2,3-dicarboxylate
CID 139788524
tert-butyl 3-(5-bromo-3-pyridinyl)prop-2-enoate
CID 68608642
tert-butyl N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]but-3-enyl]carbamate
CID 170490429
tert-butyl (E)-3-(3-oxo-1,2,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enoate
CID 59277584
tert-butyl (E)-3-[5-[(E)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 44817761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate (CID 66967055) is tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cnc(N)c(CN2CCOCC2)c1.
What is the InChIKey of tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is JLPYALPAKZSWJG-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-15(21)5-4-13-10-14(16(18)19-11-13)12-20-6-8-22-9-7-20/h4-5,10-11H,6-9,12H2,1-3H3,(H2,18,19)/b5-4+.
What are the key properties of tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate?
tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 319.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[6-amino-5-(morpholin-4-ylmethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 66967055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).