trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid

C17H19N3O2 — CID 166253533

IUPACtrans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cnc3n2CCC3)cc1
InChIInChI=1S/C17H19N3O2/c21-17(22)15-8-14(15)11-3-5-12(6-4-11)18-9-13-10-19-16-2-1-7-20(13)16/h3-6,10,14-15,18H,1-2,7-9H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyVVHNMKAYMDUNPD-LSDHHAIUSA-N
MW297.36 g/mol
LogP2.63
Rot. Bonds5

About trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 166253533) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
PubChem CID166253533
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Nametrans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cnc3n2CCC3)cc1
InChIInChI=1S/C17H19N3O2/c21-17(22)15-8-14(15)11-3-5-12(6-4-11)18-9-13-10-19-16-2-1-7-20(13)16/h3-6,10,14-15,18H,1-2,7-9H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyVVHNMKAYMDUNPD-LSDHHAIUSA-N
XLogP2.63
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid (CID 166253533) is trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1c1ccc(NCc2cnc3n2CCC3)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VVHNMKAYMDUNPD-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(22)15-8-14(15)11-3-5-12(6-4-11)18-9-13-10-19-16-2-1-7-20(13)16/h3-6,10,14-15,18H,1-2,7-9H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 166253533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).