(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide

C12H14ClFN2O2 — CID 120786046

IUPAC(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C12H14ClFN2O2/c13-9-3-1-7(5-10(9)14)16-12(17)11-4-2-8(6-15)18-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)/t8-,11+/m1/s1
InChIKeyYHLSXGAPFGFZML-KCJUWKMLSA-N
MW272.71 g/mol
LogP1.92
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide (PubChem CID 120786046) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide
PubChem CID120786046
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)O1
InChIInChI=1S/C12H14ClFN2O2/c13-9-3-1-7(5-10(9)14)16-12(17)11-4-2-8(6-15)18-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)/t8-,11+/m1/s1
InChIKeyYHLSXGAPFGFZML-KCJUWKMLSA-N
XLogP1.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide (CID 120786046) is (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)Nc2ccc(Cl)c(F)c2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide?
The InChIKey is YHLSXGAPFGFZML-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c13-9-3-1-7(5-10(9)14)16-12(17)11-4-2-8(6-15)18-11/h1,3,5,8,11H,2,4,6,15H2,(H,16,17)/t8-,11+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide has a molecular weight of 272.71 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)oxolane-2-carboxamide is sourced from PubChem (CID 120786046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).