3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid

C12H13ClN2O2 — CID 116993787

IUPAC3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid
SMILESCc1c(Cl)c2ccccn2c1C(N)CC(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-7-11(13)9-4-2-3-5-15(9)12(7)8(14)6-10(16)17/h2-5,8H,6,14H2,1H3,(H,16,17)
InChIKeyKLSTUAMQWISEKL-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.38
Rot. Bonds3

About 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid

3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid (PubChem CID 116993787) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid
PubChem CID116993787
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid
SMILESCc1c(Cl)c2ccccn2c1C(N)CC(=O)O
InChIInChI=1S/C12H13ClN2O2/c1-7-11(13)9-4-2-3-5-15(9)12(7)8(14)6-10(16)17/h2-5,8H,6,14H2,1H3,(H,16,17)
InChIKeyKLSTUAMQWISEKL-UHFFFAOYSA-N
XLogP2.38
TPSA67.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
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3-chloro-2-methylindolizine-1-carboxylic acid
CID 174650392
3-amino-3-(3-amino-2-methylphenyl)propanoic acid
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3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid
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(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
(3S)-3-amino-3-(3-iodo-2-methylphenyl)propanoic acid
CID 130747299
3-amino-3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propanoic acid
CID 83841113
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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid?
The IUPAC name of 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid (CID 116993787) is 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid is Cc1c(Cl)c2ccccn2c1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid?
The InChIKey is KLSTUAMQWISEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-7-11(13)9-4-2-3-5-15(9)12(7)8(14)6-10(16)17/h2-5,8H,6,14H2,1H3,(H,16,17).
What are the key properties of 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid?
3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid has a molecular weight of 252.70 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid is sourced from PubChem (CID 116993787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).