(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

C19H21ClF3NO7 — CID 154916203

IUPAC(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClNO5.C2HF3O2/c1-2-5-24-13-4-3-11(6-12(13)18)7-19-9-16(14(20)21)8-17(16,10-19)15(22)23;3-2(4,5)1(6)7/h3-4,6H,2,5,7-10H2,1H3,(H,20,21)(H,22,23);(H,6,7)/t16-,17+;
InChIKeyPPHSNCIKWQPXFI-OKZTUQRJSA-N
MW467.82 g/mol
LogP3.12
Rot. Bonds7

About (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid

(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 154916203) has the molecular formula C19H21ClF3NO7 and a molecular weight of 467.82 g/mol. Its IUPAC name is (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID154916203
Molecular FormulaC19H21ClF3NO7
Molecular Weight467.82 g/mol
Exact Mass467.10
IUPAC Name(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClNO5.C2HF3O2/c1-2-5-24-13-4-3-11(6-12(13)18)7-19-9-16(14(20)21)8-17(16,10-19)15(22)23;3-2(4,5)1(6)7/h3-4,6H,2,5,7-10H2,1H3,(H,20,21)(H,22,23);(H,6,7)/t16-,17+;
InChIKeyPPHSNCIKWQPXFI-OKZTUQRJSA-N
XLogP3.12
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid (CID 154916203) is (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is CCCOc1ccc(CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PPHSNCIKWQPXFI-OKZTUQRJSA-N. The full InChI is InChI=1S/C17H20ClNO5.C2HF3O2/c1-2-5-24-13-4-3-11(6-12(13)18)7-19-9-16(14(20)21)8-17(16,10-19)15(22)23;3-2(4,5)1(6)7/h3-4,6H,2,5,7-10H2,1H3,(H,20,21)(H,22,23);(H,6,7)/t16-,17+;.
What are the key properties of (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid?
(1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 467.82 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(3-chloro-4-propoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154916203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).