(2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide

C13H17Cl2N3O3 — CID 120801562

IUPAC(2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCCOc2ncc(Cl)cc2Cl)O1
InChIInChI=1S/C13H17Cl2N3O3/c14-8-5-10(15)13(18-7-8)20-4-3-17-12(19)11-2-1-9(6-16)21-11/h5,7,9,11H,1-4,6,16H2,(H,17,19)/t9-,11+/m1/s1
InChIKeyXXLRRJGSQTVWMF-KOLCDFICSA-N
MW334.20 g/mol
LogP1.39
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide (PubChem CID 120801562) has the molecular formula C13H17Cl2N3O3 and a molecular weight of 334.20 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide
PubChem CID120801562
Molecular FormulaC13H17Cl2N3O3
Molecular Weight334.20 g/mol
Exact Mass333.06
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCCOc2ncc(Cl)cc2Cl)O1
InChIInChI=1S/C13H17Cl2N3O3/c14-8-5-10(15)13(18-7-8)20-4-3-17-12(19)11-2-1-9(6-16)21-11/h5,7,9,11H,1-4,6,16H2,(H,17,19)/t9-,11+/m1/s1
InChIKeyXXLRRJGSQTVWMF-KOLCDFICSA-N
XLogP1.39
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide (CID 120801562) is (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCCOc2ncc(Cl)cc2Cl)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide?
The InChIKey is XXLRRJGSQTVWMF-KOLCDFICSA-N. The full InChI is InChI=1S/C13H17Cl2N3O3/c14-8-5-10(15)13(18-7-8)20-4-3-17-12(19)11-2-1-9(6-16)21-11/h5,7,9,11H,1-4,6,16H2,(H,17,19)/t9-,11+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide has a molecular weight of 334.20 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 120801562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).