3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate

C14H19ClN2O2 — CID 112580372

IUPAC3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCN2CCCC2)c1Cl
InChIInChI=1S/C14H19ClN2O2/c15-13-11(5-3-6-12(13)16)14(18)19-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10,16H2
InChIKeyZNXQNLHEFKMAHV-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.56
Rot. Bonds5

About 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate

3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate (PubChem CID 112580372) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
PubChem CID112580372
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCCN2CCCC2)c1Cl
InChIInChI=1S/C14H19ClN2O2/c15-13-11(5-3-6-12(13)16)14(18)19-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10,16H2
InChIKeyZNXQNLHEFKMAHV-UHFFFAOYSA-N
XLogP2.56
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
2-pyrrolidin-1-ylethyl 3-amino-2-methylbenzoate
CID 107913340
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
3-amino-2-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 112575773
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
3-pyrrolidin-1-ylpropyl 5-amino-2,4-dimethylbenzoate
CID 102706208
3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
CID 15544726
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
CID 112580316
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160

Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate?
The IUPAC name of 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate (CID 112580372) is 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCCCN2CCCC2)c1Cl.
What is the InChIKey of 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate?
The InChIKey is ZNXQNLHEFKMAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c15-13-11(5-3-6-12(13)16)14(18)19-10-4-9-17-7-1-2-8-17/h3,5-6H,1-2,4,7-10,16H2.
What are the key properties of 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate?
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate has a molecular weight of 282.77 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).