tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate

C16H32N2O3 — CID 91349743

IUPACtert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate
SMILESCOCC[C@@H]1CC[C@@H](NC(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-12(2)17-13-7-8-14(9-10-20-6)18(11-13)15(19)21-16(3,4)5/h12-14,17H,7-11H2,1-6H3/t13-,14+/m1/s1
InChIKeyAZXVWYXVJAYYKW-KGLIPLIRSA-N
MW300.44 g/mol
LogP2.79
Rot. Bonds5

About tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate

tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate (PubChem CID 91349743) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate
PubChem CID91349743
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Nametert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate
SMILESCOCC[C@@H]1CC[C@@H](NC(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O3/c1-12(2)17-13-7-8-14(9-10-20-6)18(11-13)15(19)21-16(3,4)5/h12-14,17H,7-11H2,1-6H3/t13-,14+/m1/s1
InChIKeyAZXVWYXVJAYYKW-KGLIPLIRSA-N
XLogP2.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate (CID 91349743) is tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate is COCC[C@@H]1CC[C@@H](NC(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate?
The InChIKey is AZXVWYXVJAYYKW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-12(2)17-13-7-8-14(9-10-20-6)18(11-13)15(19)21-16(3,4)5/h12-14,17H,7-11H2,1-6H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate?
tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate has a molecular weight of 300.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(2-methoxyethyl)-5-(propan-2-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 91349743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).