tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate

C16H28N2O4 — CID 146106031

IUPACtert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate
SMILESC=CC(=O)NCC1(COC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4/c1-6-13(19)17-11-16(12-21-5)7-9-18(10-8-16)14(20)22-15(2,3)4/h6H,1,7-12H2,2-5H3,(H,17,19)
InChIKeyYXMUTTMBZSKFMZ-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate (PubChem CID 146106031) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate
PubChem CID146106031
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Nametert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate
SMILESC=CC(=O)NCC1(COC)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N2O4/c1-6-13(19)17-11-16(12-21-5)7-9-18(10-8-16)14(20)22-15(2,3)4/h6H,1,7-12H2,2-5H3,(H,17,19)
InChIKeyYXMUTTMBZSKFMZ-UHFFFAOYSA-N
XLogP1.95
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-[(2,2-dimethylpropanoylamino)methyl]-4-fluoropiperidine-1-carboxylate
CID 165433830
benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
CID 144903317
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
tert-butyl 4-(aminomethyl)-4-(hydroxymethyl)piperidine-1-carboxylate;hydrochloride
CID 146082065
1-O-tert-butyl 4-O-ethyl 4-ethenylpiperidine-1,4-dicarboxylate
CID 118176170
1-O-tert-butyl 4-O-methyl 4-(2-oxopropoxy)piperidine-1,4-dicarboxylate
CID 121306018

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate (CID 146106031) is tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate is C=CC(=O)NCC1(COC)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate?
The InChIKey is YXMUTTMBZSKFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O4/c1-6-13(19)17-11-16(12-21-5)7-9-18(10-8-16)14(20)22-15(2,3)4/h6H,1,7-12H2,2-5H3,(H,17,19).
What are the key properties of tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).