(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid

C18H18BrNO2 — CID 90198644

IUPAC(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc(N)c(Br)c1
InChIInChI=1S/C18H18BrNO2/c1-2-18(17(21)22)15(11-6-4-3-5-7-11)16(18)12-8-9-14(20)13(19)10-12/h3-10,15-16H,2,20H2,1H3,(H,21,22)/t15-,16-,18+/m0/s1
InChIKeyJBDKPEMBWPJIPC-XYJFISCASA-N
MW360.25 g/mol
LogP4.39
Rot. Bonds4

About (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid

(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 90198644) has the molecular formula C18H18BrNO2 and a molecular weight of 360.25 g/mol. Its IUPAC name is (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID90198644
Molecular FormulaC18H18BrNO2
Molecular Weight360.25 g/mol
Exact Mass359.05
IUPAC Name(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc(N)c(Br)c1
InChIInChI=1S/C18H18BrNO2/c1-2-18(17(21)22)15(11-6-4-3-5-7-11)16(18)12-8-9-14(20)13(19)10-12/h3-10,15-16H,2,20H2,1H3,(H,21,22)/t15-,16-,18+/m0/s1
InChIKeyJBDKPEMBWPJIPC-XYJFISCASA-N
XLogP4.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid (CID 90198644) is (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid is CC[C@@]1(C(=O)O)[C@@H](c2ccccc2)[C@@H]1c1ccc(N)c(Br)c1.
What is the InChIKey of (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JBDKPEMBWPJIPC-XYJFISCASA-N. The full InChI is InChI=1S/C18H18BrNO2/c1-2-18(17(21)22)15(11-6-4-3-5-7-11)16(18)12-8-9-14(20)13(19)10-12/h3-10,15-16H,2,20H2,1H3,(H,21,22)/t15-,16-,18+/m0/s1.
What are the key properties of (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid?
(1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 360.25 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-2-(4-amino-3-bromophenyl)-1-ethyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 90198644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).