N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide

C13H16ClNO2 — CID 124500379

IUPACN-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(C(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-8(14)13(17)12-6-4-11(5-7-12)9(2)15-10(3)16/h4-9H,1-3H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyQQLIHFNLLQANJB-DTWKUNHWSA-N
MW253.73 g/mol
LogP2.69
Rot. Bonds4

About N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide

N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide (PubChem CID 124500379) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide
PubChem CID124500379
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC NameN-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@H](C)c1ccc(C(=O)[C@H](C)Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-8(14)13(17)12-6-4-11(5-7-12)9(2)15-10(3)16/h4-9H,1-3H3,(H,15,16)/t8-,9+/m0/s1
InChIKeyQQLIHFNLLQANJB-DTWKUNHWSA-N
XLogP2.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide (CID 124500379) is N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide is CC(=O)N[C@H](C)c1ccc(C(=O)[C@H](C)Cl)cc1.
What is the InChIKey of N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide?
The InChIKey is QQLIHFNLLQANJB-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(14)13(17)12-6-4-11(5-7-12)9(2)15-10(3)16/h4-9H,1-3H3,(H,15,16)/t8-,9+/m0/s1.
What are the key properties of N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide?
N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide has a molecular weight of 253.73 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[(2S)-2-chloropropanoyl]phenyl]ethyl]acetamide is sourced from PubChem (CID 124500379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).