tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate

C17H32N2O3 — CID 103854393

IUPACtert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
SMILESC=CCCOCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N2O3/c1-5-6-12-21-13-9-18-14-15-7-10-19(11-8-15)16(20)22-17(2,3)4/h5,15,18H,1,6-14H2,2-4H3
InChIKeyVKKBBSBKMZPNFH-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.82
Rot. Bonds8

About tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate (PubChem CID 103854393) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
PubChem CID103854393
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
SMILESC=CCCOCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H32N2O3/c1-5-6-12-21-13-9-18-14-15-7-10-19(11-8-15)16(20)22-17(2,3)4/h5,15,18H,1,6-14H2,2-4H3
InChIKeyVKKBBSBKMZPNFH-UHFFFAOYSA-N
XLogP2.82
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-4-yl]ethyl]carbamate
CID 57632529
tert-butyl N-[2-[1-(2-ethoxyethyl)piperidin-4-yl]ethyl]carbamate
CID 68403683
prop-1-en-2-yl N-[2-[1-(2-ethoxyethyl)piperidin-4-yl]ethyl]carbamate
CID 89153394
Tert-butyl 4-[(2-ethoxypropylamino)methyl]piperidine-1-carboxylate
CID 115697559
tert-butyl N-[1-[(1-methylpiperidin-4-yl)methoxy]but-3-enyl]carbamate
CID 163847950
tert-butyl N-[2-[3-(4-aminopiperidin-1-yl)propoxy]ethyl]-N-(3-ethylpent-4-enyl)carbamate
CID 169632745
tert-butyl N-[2-[3-(4-aminopiperidin-1-yl)propoxy]ethyl]-N-pent-4-enylcarbamate
CID 169971071
tert-butyl 4-[(2-methyl-3H-furan-2-yl)methylamino]piperidine-1-carboxylate
CID 53443720
Tert-butyl 4-[[2-[2-(dimethylamino)ethoxy]ethylamino]methyl]piperidine-1-carboxylate
CID 103080811
Tert-butyl 4-[(2-butoxyethylamino)methyl]piperidine-1-carboxylate
CID 103730188
Tert-butyl 4-[[2-(3-methylbutoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730217
Tert-butyl 4-[[2-(2-methylpropoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103765791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate (CID 103854393) is tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate is C=CCCOCCNCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is VKKBBSBKMZPNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-5-6-12-21-13-9-18-14-15-7-10-19(11-8-15)16(20)22-17(2,3)4/h5,15,18H,1,6-14H2,2-4H3.
What are the key properties of tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103854393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).