2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol

C20H25ClN2O3 — CID 139087536

IUPAC2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)[NH+]1CCCC1.Nc1ccc(Cl)cc1C(=O)[O-]
InChIInChI=1S/C13H19NO.C7H6ClNO2/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;8-4-1-2-6(9)5(3-4)7(10)11/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1-3H,9H2,(H,10,11)/t11-,13-;/m0./s1
InChIKeyWNCQHLOEVNQWQV-JZKFLRDJSA-N
MW376.88 g/mol
LogP1.07
Rot. Bonds4

About 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol

2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol (PubChem CID 139087536) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol.

Molecular Properties

Compound Name2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol
PubChem CID139087536
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Name2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)[NH+]1CCCC1.Nc1ccc(Cl)cc1C(=O)[O-]
InChIInChI=1S/C13H19NO.C7H6ClNO2/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;8-4-1-2-6(9)5(3-4)7(10)11/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1-3H,9H2,(H,10,11)/t11-,13-;/m0./s1
InChIKeyWNCQHLOEVNQWQV-JZKFLRDJSA-N
XLogP1.07
TPSA90.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol?
The IUPAC name of 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol (CID 139087536) is 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol.
What is the SMILES notation for 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol?
The canonical SMILES for 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol is C[C@@H]([C@H](O)c1ccccc1)[NH+]1CCCC1.Nc1ccc(Cl)cc1C(=O)[O-].
What is the InChIKey of 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol?
The InChIKey is WNCQHLOEVNQWQV-JZKFLRDJSA-N. The full InChI is InChI=1S/C13H19NO.C7H6ClNO2/c1-11(14-9-5-6-10-14)13(15)12-7-3-2-4-8-12;8-4-1-2-6(9)5(3-4)7(10)11/h2-4,7-8,11,13,15H,5-6,9-10H2,1H3;1-3H,9H2,(H,10,11)/t11-,13-;/m0./s1.
What are the key properties of 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol?
2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol has a molecular weight of 376.88 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chlorobenzoate;(1R,2S)-1-phenyl-2-pyrrolidin-1-ium-1-ylpropan-1-ol is sourced from PubChem (CID 139087536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).