tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate

C14H25N3O3 — CID 139457635

IUPACtert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate
SMILES[H]/N=C/C(=C\N)OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25N3O3/c1-14(2,3)20-13(18)17-6-4-11(5-7-17)10-19-12(8-15)9-16/h8-9,11,15H,4-7,10,16H2,1-3H3/b12-9+,15-8+
InChIKeySEKFHVWWPCQFBE-DAJAYKEYSA-N
MW283.37 g/mol
LogP2.10
Rot. Bonds4

About tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 139457635) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID139457635
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Nametert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate
SMILES[H]/N=C/C(=C\N)OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H25N3O3/c1-14(2,3)20-13(18)17-6-4-11(5-7-17)10-19-12(8-15)9-16/h8-9,11,15H,4-7,10,16H2,1-3H3/b12-9+,15-8+
InChIKeySEKFHVWWPCQFBE-DAJAYKEYSA-N
XLogP2.10
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-iminoacetyl)piperidine-1-carboxylate
CID 91577025
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl 4-methoxypiperidine-1-carboxylate;ethane;ethanimine
CID 143937940
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 4-(2-fluoro-3-hydroxypropyl)piperidine-1-carboxylate
CID 53302080
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-[[[(Z)-3-amino-3-iminoprop-1-enyl]amino]methyl]piperidine-1-carboxylate
CID 155281905
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate (CID 139457635) is tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate is [H]/N=C/C(=C\N)OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is SEKFHVWWPCQFBE-DAJAYKEYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-14(2,3)20-13(18)17-6-4-11(5-7-17)10-19-12(8-15)9-16/h8-9,11,15H,4-7,10,16H2,1-3H3/b12-9+,15-8+.
What are the key properties of tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-1-amino-3-iminoprop-1-en-2-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 139457635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).