ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate

C13H26N2O3 — CID 170549425

IUPACethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate
SMILESCCOC(=O)N([C@@H]1CC[C@@H](CN)OC1)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-5-17-12(16)15(13(2,3)4)10-6-7-11(8-14)18-9-10/h10-11H,5-9,14H2,1-4H3/t10-,11+/m1/s1
InChIKeyNJTFLVVQSGKPOD-MNOVXSKESA-N
MW258.36 g/mol
LogP1.75
Rot. Bonds3

About ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate

ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate (PubChem CID 170549425) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate.

Molecular Properties

Compound Nameethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate
PubChem CID170549425
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Nameethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate
SMILESCCOC(=O)N([C@@H]1CC[C@@H](CN)OC1)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-5-17-12(16)15(13(2,3)4)10-6-7-11(8-14)18-9-10/h10-11H,5-9,14H2,1-4H3/t10-,11+/m1/s1
InChIKeyNJTFLVVQSGKPOD-MNOVXSKESA-N
XLogP1.75
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate?
The IUPAC name of ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate (CID 170549425) is ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate.
What is the SMILES notation for ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate?
The canonical SMILES for ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate is CCOC(=O)N([C@@H]1CC[C@@H](CN)OC1)C(C)(C)C.
What is the InChIKey of ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate?
The InChIKey is NJTFLVVQSGKPOD-MNOVXSKESA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-17-12(16)15(13(2,3)4)10-6-7-11(8-14)18-9-10/h10-11H,5-9,14H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate?
ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate has a molecular weight of 258.36 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate is sourced from PubChem (CID 170549425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).