(2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide

C13H16ClFN2O2 — CID 155773971

IUPAC(2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide
SMILESN[C@@H]1CC[C@@H](C(=O)NCc2ccc(Cl)c(F)c2)OC1
InChIInChI=1S/C13H16ClFN2O2/c14-10-3-1-8(5-11(10)15)6-17-13(18)12-4-2-9(16)7-19-12/h1,3,5,9,12H,2,4,6-7,16H2,(H,17,18)/t9-,12+/m1/s1
InChIKeyGOBHGITVTNSHKN-SKDRFNHKSA-N
MW286.73 g/mol
LogP1.60
Rot. Bonds3

About (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide

(2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide (PubChem CID 155773971) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide
PubChem CID155773971
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name(2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide
SMILESN[C@@H]1CC[C@@H](C(=O)NCc2ccc(Cl)c(F)c2)OC1
InChIInChI=1S/C13H16ClFN2O2/c14-10-3-1-8(5-11(10)15)6-17-13(18)12-4-2-9(16)7-19-12/h1,3,5,9,12H,2,4,6-7,16H2,(H,17,18)/t9-,12+/m1/s1
InChIKeyGOBHGITVTNSHKN-SKDRFNHKSA-N
XLogP1.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide?
The IUPAC name of (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide (CID 155773971) is (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide is N[C@@H]1CC[C@@H](C(=O)NCc2ccc(Cl)c(F)c2)OC1.
What is the InChIKey of (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide?
The InChIKey is GOBHGITVTNSHKN-SKDRFNHKSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c14-10-3-1-8(5-11(10)15)6-17-13(18)12-4-2-9(16)7-19-12/h1,3,5,9,12H,2,4,6-7,16H2,(H,17,18)/t9-,12+/m1/s1.
What are the key properties of (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide?
(2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide has a molecular weight of 286.73 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-amino-N-[(4-chloro-3-fluorophenyl)methyl]oxane-2-carboxamide is sourced from PubChem (CID 155773971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).