3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid

C13H17ClN2O2 — CID 117004291

IUPAC3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESO=C(O)CCNC1CCN(c2ccccc2Cl)C1
InChIInChI=1S/C13H17ClN2O2/c14-11-3-1-2-4-12(11)16-8-6-10(9-16)15-7-5-13(17)18/h1-4,10,15H,5-9H2,(H,17,18)
InChIKeyHBMBMVWPWLKZQG-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.98
Rot. Bonds5

About 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid

3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid (PubChem CID 117004291) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid
PubChem CID117004291
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid
SMILESO=C(O)CCNC1CCN(c2ccccc2Cl)C1
InChIInChI=1S/C13H17ClN2O2/c14-11-3-1-2-4-12(11)16-8-6-10(9-16)15-7-5-13(17)18/h1-4,10,15H,5-9H2,(H,17,18)
InChIKeyHBMBMVWPWLKZQG-UHFFFAOYSA-N
XLogP1.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(2-cyanophenyl)piperidin-4-yl]amino]propanoic acid
CID 56777931
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004302
3-[1-(2-chlorophenyl)piperidin-3-yl]propanoic acid
CID 117002682
2-[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004212
3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004298
2-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]-2-phenylacetamide
CID 119882522
4-amino-N-[1-(2-chlorophenyl)piperidin-3-yl]butanamide
CID 119882578
1-(2,5-dichlorophenyl)-N-propylpyrrolidin-3-amine
CID 60860793
1-(2-bromo-3-chlorophenyl)-N-ethylpyrrolidin-3-amine
CID 103480318
2-[2-[4-(2-aminoethylamino)piperidin-1-yl]phenyl]acetic acid
CID 70170914
3-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoylamino]propanoic acid
CID 122009296

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid (CID 117004291) is 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid is O=C(O)CCNC1CCN(c2ccccc2Cl)C1.
What is the InChIKey of 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid?
The InChIKey is HBMBMVWPWLKZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-3-1-2-4-12(11)16-8-6-10(9-16)15-7-5-13(17)18/h1-4,10,15H,5-9H2,(H,17,18).
What are the key properties of 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid?
3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid has a molecular weight of 268.74 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)pyrrolidin-3-yl]amino]propanoic acid is sourced from PubChem (CID 117004291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).