3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid

C15H18N2O2 — CID 68654077

IUPAC3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid
SMILESNC1C=CC2c3ccccc3NC2C1CCC(=O)O
InChIInChI=1S/C15H18N2O2/c16-12-7-5-10-9-3-1-2-4-13(9)17-15(10)11(12)6-8-14(18)19/h1-5,7,10-12,15,17H,6,8,16H2,(H,18,19)
InChIKeyXILMJILCBDEKBX-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.94
Rot. Bonds3

About 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid

3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid (PubChem CID 68654077) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid
PubChem CID68654077
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid
SMILESNC1C=CC2c3ccccc3NC2C1CCC(=O)O
InChIInChI=1S/C15H18N2O2/c16-12-7-5-10-9-3-1-2-4-13(9)17-15(10)11(12)6-8-14(18)19/h1-5,7,10-12,15,17H,6,8,16H2,(H,18,19)
InChIKeyXILMJILCBDEKBX-UHFFFAOYSA-N
XLogP1.94
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid?
The IUPAC name of 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid (CID 68654077) is 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid is NC1C=CC2c3ccccc3NC2C1CCC(=O)O.
What is the InChIKey of 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid?
The InChIKey is XILMJILCBDEKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-12-7-5-10-9-3-1-2-4-13(9)17-15(10)11(12)6-8-14(18)19/h1-5,7,10-12,15,17H,6,8,16H2,(H,18,19).
What are the key properties of 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid?
3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2,4a,9,9a-tetrahydro-1H-carbazol-1-yl)propanoic acid is sourced from PubChem (CID 68654077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).