tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate

C17H30N2O3 — CID 105021892

IUPACtert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2CCC=CO2)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-9-7-14(8-10-19)12-18-13-15-6-4-5-11-21-15/h5,11,14-15,18H,4,6-10,12-13H2,1-3H3
InChIKeyUARJFYXBQZFYHT-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 105021892) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID105021892
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Nametert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2CCC=CO2)CC1
InChIInChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-9-7-14(8-10-19)12-18-13-15-6-4-5-11-21-15/h5,11,14-15,18H,4,6-10,12-13H2,1-3H3
InChIKeyUARJFYXBQZFYHT-UHFFFAOYSA-N
XLogP2.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
CID 126745416
tert-butyl 4-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]piperidine-1-carboxylate
CID 153689605
tert-butyl 4-[(2-methyl-3H-furan-2-yl)methylamino]piperidine-1-carboxylate
CID 53443720
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(1-methylpiperidin-4-yl)methanamine
CID 62064260
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(1-ethylpiperidin-4-yl)methanamine
CID 62064430
ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 62064539
tert-butyl 3-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 102613518
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 102613519
Tert-butyl 4-[(2-but-3-enoxyethylamino)methyl]piperidine-1-carboxylate
CID 103854393
tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 105021923
tert-butyl 3-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 105022114
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate
CID 105022135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate (CID 105021892) is tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCC2CCC=CO2)CC1.
What is the InChIKey of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is UARJFYXBQZFYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-17(2,3)22-16(20)19-9-7-14(8-10-19)12-18-13-15-6-4-5-11-21-15/h5,11,14-15,18H,4,6-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 105021892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).