(2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide

C15H18ClFN2O3 — CID 164630616

IUPAC(2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
SMILESCc1c(F)ccc(Cl)c1NC(=O)CC[C@H]1CC[C@@H](C(N)=O)O1
InChIInChI=1S/C15H18ClFN2O3/c1-8-11(17)5-4-10(16)14(8)19-13(20)7-3-9-2-6-12(22-9)15(18)21/h4-5,9,12H,2-3,6-7H2,1H3,(H2,18,21)(H,19,20)/t9-,12+/m1/s1
InChIKeyIPIYXPYNXBZNHZ-SKDRFNHKSA-N
MW328.77 g/mol
LogP2.54
Rot. Bonds5

About (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide

(2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide (PubChem CID 164630616) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
PubChem CID164630616
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name(2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
SMILESCc1c(F)ccc(Cl)c1NC(=O)CC[C@H]1CC[C@@H](C(N)=O)O1
InChIInChI=1S/C15H18ClFN2O3/c1-8-11(17)5-4-10(16)14(8)19-13(20)7-3-9-2-6-12(22-9)15(18)21/h4-5,9,12H,2-3,6-7H2,1H3,(H2,18,21)(H,19,20)/t9-,12+/m1/s1
InChIKeyIPIYXPYNXBZNHZ-SKDRFNHKSA-N
XLogP2.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide (CID 164630616) is (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide is Cc1c(F)ccc(Cl)c1NC(=O)CC[C@H]1CC[C@@H](C(N)=O)O1.
What is the InChIKey of (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
The InChIKey is IPIYXPYNXBZNHZ-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-8-11(17)5-4-10(16)14(8)19-13(20)7-3-9-2-6-12(22-9)15(18)21/h4-5,9,12H,2-3,6-7H2,1H3,(H2,18,21)(H,19,20)/t9-,12+/m1/s1.
What are the key properties of (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
(2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide has a molecular weight of 328.77 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-[3-(6-chloro-3-fluoro-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide is sourced from PubChem (CID 164630616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).