2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid

C12H14N2O2 — CID 143525290

IUPAC2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2c1CC=CC=C2)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-10(12(15)16)6-8-7-14-11-5-3-1-2-4-9(8)11/h1-3,5,7,10,14H,4,6,13H2,(H,15,16)
InChIKeyBZRYMXUJSGJKRW-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.09
Rot. Bonds3

About 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid

2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid (PubChem CID 143525290) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid
PubChem CID143525290
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2c1CC=CC=C2)C(=O)O
InChIInChI=1S/C12H14N2O2/c13-10(12(15)16)6-8-7-14-11-5-3-1-2-4-9(8)11/h1-3,5,7,10,14H,4,6,13H2,(H,15,16)
InChIKeyBZRYMXUJSGJKRW-UHFFFAOYSA-N
XLogP1.09
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid (CID 143525290) is 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid is NC(Cc1c[nH]c2c1CC=CC=C2)C(=O)O.
What is the InChIKey of 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid?
The InChIKey is BZRYMXUJSGJKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c13-10(12(15)16)6-8-7-14-11-5-3-1-2-4-9(8)11/h1-3,5,7,10,14H,4,6,13H2,(H,15,16).
What are the key properties of 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid?
2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,4-dihydrocyclohepta[b]pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 143525290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).