tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate

C14H27N3O3 — CID 126745803

IUPACtert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CN[C@@H]1CC=C(CN)OC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O3/c1-10(17-13(18)20-14(2,3)4)8-16-11-5-6-12(7-15)19-9-11/h6,10-11,16H,5,7-9,15H2,1-4H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyKJQXOWNBJSZYJL-WDEREUQCSA-N
MW285.39 g/mol
LogP1.12
Rot. Bonds5

About tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate (PubChem CID 126745803) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate
PubChem CID126745803
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Nametert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate
SMILESC[C@@H](CN[C@@H]1CC=C(CN)OC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H27N3O3/c1-10(17-13(18)20-14(2,3)4)8-16-11-5-6-12(7-15)19-9-11/h6,10-11,16H,5,7-9,15H2,1-4H3,(H,17,18)/t10-,11+/m0/s1
InChIKeyKJQXOWNBJSZYJL-WDEREUQCSA-N
XLogP1.12
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate (CID 126745803) is tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate is C[C@@H](CN[C@@H]1CC=C(CN)OC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate?
The InChIKey is KJQXOWNBJSZYJL-WDEREUQCSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-10(17-13(18)20-14(2,3)4)8-16-11-5-6-12(7-15)19-9-11/h6,10-11,16H,5,7-9,15H2,1-4H3,(H,17,18)/t10-,11+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 285.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(3R)-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 126745803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).