4-(3-aminopyrrolidin-1-yl)benzoyl chloride

C11H13ClN2O — CID 163480008

IUPAC4-(3-aminopyrrolidin-1-yl)benzoyl chloride
SMILESNC1CCN(c2ccc(C(=O)Cl)cc2)C1
InChIInChI=1S/C11H13ClN2O/c12-11(15)8-1-3-10(4-2-8)14-6-5-9(13)7-14/h1-4,9H,5-7,13H2
InChIKeyCDSVIRQPPYZQIL-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.60
Rot. Bonds2

About 4-(3-aminopyrrolidin-1-yl)benzoyl chloride

4-(3-aminopyrrolidin-1-yl)benzoyl chloride (PubChem CID 163480008) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)benzoyl chloride.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)benzoyl chloride
PubChem CID163480008
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-(3-aminopyrrolidin-1-yl)benzoyl chloride
SMILESNC1CCN(c2ccc(C(=O)Cl)cc2)C1
InChIInChI=1S/C11H13ClN2O/c12-11(15)8-1-3-10(4-2-8)14-6-5-9(13)7-14/h1-4,9H,5-7,13H2
InChIKeyCDSVIRQPPYZQIL-UHFFFAOYSA-N
XLogP1.60
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
N-(2-adamantyl)-4-[(3R)-3-aminopyrrolidin-1-yl]benzamide
CID 59143693
(3S)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663654
(3R)-1-(4-methylphenyl)pyrrolidin-3-amine
CID 93285995
(3R)-1-(4-bromophenyl)pyrrolidin-3-amine
CID 51663652
(3R)-1-phenylpyrrolidin-3-amine
CID 51663648
(3S)-1-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 122677958
1-(4-tert-butylphenyl)pyrrolidin-3-amine
CID 43314959
1-[4-(methylamino)phenyl]pyrrolidin-3-amine
CID 89019362
(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 18725667
(3R)-1-(4-propan-2-ylphenyl)pyrrolidin-3-amine
CID 93285656

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)benzoyl chloride?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)benzoyl chloride (CID 163480008) is 4-(3-aminopyrrolidin-1-yl)benzoyl chloride.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)benzoyl chloride?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)benzoyl chloride is NC1CCN(c2ccc(C(=O)Cl)cc2)C1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)benzoyl chloride?
The InChIKey is CDSVIRQPPYZQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c12-11(15)8-1-3-10(4-2-8)14-6-5-9(13)7-14/h1-4,9H,5-7,13H2.
What are the key properties of 4-(3-aminopyrrolidin-1-yl)benzoyl chloride?
4-(3-aminopyrrolidin-1-yl)benzoyl chloride has a molecular weight of 224.69 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)benzoyl chloride is sourced from PubChem (CID 163480008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).