tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate

C16H28N2O3 — CID 126745580

IUPACtert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CNCC2=CCCCO2)C1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-13-8-12(9-13)10-17-11-14-6-4-5-7-20-14/h6,12-13,17H,4-5,7-11H2,1-3H3,(H,18,19)
InChIKeyKRBGRDHIZHAPKS-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.57
Rot. Bonds5

About tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate

tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate (PubChem CID 126745580) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate
PubChem CID126745580
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nametert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC(CNCC2=CCCCO2)C1
InChIInChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-13-8-12(9-13)10-17-11-14-6-4-5-7-20-14/h6,12-13,17H,4-5,7-11H2,1-3H3,(H,18,19)
InChIKeyKRBGRDHIZHAPKS-UHFFFAOYSA-N
XLogP2.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate (CID 126745580) is tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(CNCC2=CCCCO2)C1.
What is the InChIKey of tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate?
The InChIKey is KRBGRDHIZHAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-16(2,3)21-15(19)18-13-8-12(9-13)10-17-11-14-6-4-5-7-20-14/h6,12-13,17H,4-5,7-11H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate?
tert-butyl N-[3-[(3,4-dihydro-2H-pyran-6-ylmethylamino)methyl]cyclobutyl]carbamate has a molecular weight of 296.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 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-6-ylmethylamino)methyl]cyclobutyl]carbamate is sourced from PubChem (CID 126745580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).