tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate

C17H31N3O3 — CID 126745416

IUPACtert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2=CC[C@@H](N)CO2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)10-19-11-15-5-4-14(18)12-22-15/h5,13-14,19H,4,6-12,18H2,1-3H3/t14-/m1/s1
InChIKeyXWSQHQGQDKGDRE-CQSZACIVSA-N
MW325.45 g/mol
LogP1.85
Rot. Bonds4

About tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 126745416) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID126745416
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCC2=CC[C@@H](N)CO2)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)10-19-11-15-5-4-14(18)12-22-15/h5,13-14,19H,4,6-12,18H2,1-3H3/t14-/m1/s1
InChIKeyXWSQHQGQDKGDRE-CQSZACIVSA-N
XLogP1.85
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate (CID 126745416) is tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCC2=CC[C@@H](N)CO2)CC1.
What is the InChIKey of tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is XWSQHQGQDKGDRE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)10-19-11-15-5-4-14(18)12-22-15/h5,13-14,19H,4,6-12,18H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(3R)-3-amino-3,4-dihydro-2H-pyran-6-yl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 126745416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).