trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid

C21H19FN2O4 — CID 87506679

IUPACtrans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCc1c(C#N)c(N)c(C(C)OC(=O)[C@@H]2C[C@H]2C(=O)O)c(F)c1-c1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-10-15(9-23)19(24)17(18(22)16(10)12-6-4-3-5-7-12)11(2)28-21(27)14-8-13(14)20(25)26/h3-7,11,13-14H,8,24H2,1-2H3,(H,25,26)/t11?,13-,14-/m1/s1
InChIKeyOLMPNTVPVRDDBU-HIDCPEKUSA-N
MW382.39 g/mol
LogP3.58
Rot. Bonds5

About trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid (PubChem CID 87506679) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid
PubChem CID87506679
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Nametrans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid
SMILESCc1c(C#N)c(N)c(C(C)OC(=O)[C@@H]2C[C@H]2C(=O)O)c(F)c1-c1ccccc1
InChIInChI=1S/C21H19FN2O4/c1-10-15(9-23)19(24)17(18(22)16(10)12-6-4-3-5-7-12)11(2)28-21(27)14-8-13(14)20(25)26/h3-7,11,13-14H,8,24H2,1-2H3,(H,25,26)/t11?,13-,14-/m1/s1
InChIKeyOLMPNTVPVRDDBU-HIDCPEKUSA-N
XLogP3.58
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid (CID 87506679) is trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid is Cc1c(C#N)c(N)c(C(C)OC(=O)[C@@H]2C[C@H]2C(=O)O)c(F)c1-c1ccccc1.
What is the InChIKey of trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is OLMPNTVPVRDDBU-HIDCPEKUSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-10-15(9-23)19(24)17(18(22)16(10)12-6-4-3-5-7-12)11(2)28-21(27)14-8-13(14)20(25)26/h3-7,11,13-14H,8,24H2,1-2H3,(H,25,26)/t11?,13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[1-(2-amino-3-cyano-6-fluoro-4-methyl-5-phenylphenyl)ethoxycarbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87506679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).