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

C18H32N2O3 — CID 103082560

IUPACtert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCCC1NCC1CCC=CO1
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-16-11-6-4-5-10-15(16)19-13-14-9-7-8-12-22-14/h8,12,14-16,19H,4-7,9-11,13H2,1-3H3,(H,20,21)
InChIKeyIOFBBBGHPSEVKQ-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.49
Rot. Bonds4

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

tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate (PubChem CID 103082560) has the molecular formula C18H32N2O3 and a molecular weight of 324.46 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate
PubChem CID103082560
Molecular FormulaC18H32N2O3
Molecular Weight324.46 g/mol
Exact Mass324.24
IUPAC Nametert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCCC1NCC1CCC=CO1
InChIInChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-16-11-6-4-5-10-15(16)19-13-14-9-7-8-12-22-14/h8,12,14-16,19H,4-7,9-11,13H2,1-3H3,(H,20,21)
InChIKeyIOFBBBGHPSEVKQ-UHFFFAOYSA-N
XLogP3.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-dihydro-2H-pyran-2-ylmethylamino)piperidine-1-carboxylate
CID 102613519
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclopentyl]carbamate
CID 102613520
tert-butyl N-[[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cyclohexyl]methyl]carbamate
CID 102613522
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)azetidine-1-carboxylate
CID 102673371
tert-butyl 3-(3,4-dihydro-2H-pyran-2-ylmethylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 105021881
tert-butyl N-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)-2-methylpropan-2-yl]carbamate
CID 105021938
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]carbamate
CID 105022135
tert-butyl 2-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107094715
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-N-methylcarbamate
CID 107094743
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]-N-ethylcarbamate
CID 107094758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate (CID 103082560) is tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1CCCCCC1NCC1CCC=CO1.
What is the InChIKey of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate?
The InChIKey is IOFBBBGHPSEVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-18(2,3)23-17(21)20-16-11-6-4-5-10-15(16)19-13-14-9-7-8-12-22-14/h8,12,14-16,19H,4-7,9-11,13H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate?
tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate has a molecular weight of 324.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dihydro-2H-pyran-2-ylmethylamino)cycloheptyl]carbamate is sourced from PubChem (CID 103082560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).