tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate

C16H30N2O3 — CID 107094857

IUPACtert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate
SMILESCCN(CCCNCC1CCC=CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-5-18(15(19)21-16(2,3)4)11-8-10-17-13-14-9-6-7-12-20-14/h7,12,14,17H,5-6,8-11,13H2,1-4H3
InChIKeyMKBGIYMBJBDOIM-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.92
Rot. Bonds7

About tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate

tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate (PubChem CID 107094857) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate
PubChem CID107094857
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate
SMILESCCN(CCCNCC1CCC=CO1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-5-18(15(19)21-16(2,3)4)11-8-10-17-13-14-9-6-7-12-20-14/h7,12,14,17H,5-6,8-11,13H2,1-4H3
InChIKeyMKBGIYMBJBDOIM-UHFFFAOYSA-N
XLogP2.92
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3S)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 45103018
tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2,2-difluoropropyl]carbamate
CID 107095531
Tert-butyl ((3,4-dihydro-2H-pyran-2-yl)methyl)carbamate
CID 15728132
tert-butyl 4-[(2-methyl-3H-furan-2-yl)methylamino]piperidine-1-carboxylate
CID 53443720
3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-N,N-diethylpropanamide
CID 62064241
ethyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 62064539
2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl carbamate
CID 83202562
tert-butyl N-[(2S,3R)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 102171696
tert-butyl N-[(2S,3S)-2-methyl-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 102171699
tert-butyl N-[4-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclohexyl]carbamate
CID 102613513
tert-butyl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)azepane-1-carboxylate
CID 102613514
tert-butyl 3-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 102613518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate (CID 107094857) is tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate is CCN(CCCNCC1CCC=CO1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate?
The InChIKey is MKBGIYMBJBDOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-5-18(15(19)21-16(2,3)4)11-8-10-17-13-14-9-6-7-12-20-14/h7,12,14,17H,5-6,8-11,13H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate?
tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate has a molecular weight of 298.43 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)propyl]-N-ethylcarbamate is sourced from PubChem (CID 107094857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).