acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone

C16H23ClN2O4 — CID 154906698

IUPACacetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
SMILESCC(=O)O.NCCCOc1cc(Cl)ccc1C(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O2.C2H4O2/c15-11-4-5-12(13(10-11)19-9-3-6-16)14(18)17-7-1-2-8-17;1-2(3)4/h4-5,10H,1-3,6-9,16H2;1H3,(H,3,4)
InChIKeyPPCPBPPBTHIVFB-UHFFFAOYSA-N
MW342.82 g/mol
LogP2.39
Rot. Bonds5

About acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone

acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 154906698) has the molecular formula C16H23ClN2O4 and a molecular weight of 342.82 g/mol. Its IUPAC name is acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Nameacetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
PubChem CID154906698
Molecular FormulaC16H23ClN2O4
Molecular Weight342.82 g/mol
Exact Mass342.13
IUPAC Nameacetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone
SMILESCC(=O)O.NCCCOc1cc(Cl)ccc1C(=O)N1CCCC1
InChIInChI=1S/C14H19ClN2O2.C2H4O2/c15-11-4-5-12(13(10-11)19-9-3-6-16)14(18)17-7-1-2-8-17;1-2(3)4/h4-5,10H,1-3,6-9,16H2;1H3,(H,3,4)
InChIKeyPPCPBPPBTHIVFB-UHFFFAOYSA-N
XLogP2.39
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.82
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone (CID 154906698) is acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone is CC(=O)O.NCCCOc1cc(Cl)ccc1C(=O)N1CCCC1.
What is the InChIKey of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is PPCPBPPBTHIVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2.C2H4O2/c15-11-4-5-12(13(10-11)19-9-3-6-16)14(18)17-7-1-2-8-17;1-2(3)4/h4-5,10H,1-3,6-9,16H2;1H3,(H,3,4).
What are the key properties of acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone?
acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 342.82 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-(3-aminopropoxy)-4-chlorophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 154906698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).