cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid

C14H14BrNO3 — CID 167787681

IUPACcis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC/C=C/c1ccc(Br)cc1)[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C14H14BrNO3/c15-10-5-3-9(4-6-10)2-1-7-16-13(17)11-8-12(11)14(18)19/h1-6,11-12H,7-8H2,(H,16,17)(H,18,19)/b2-1+/t11-,12+/m0/s1
InChIKeyAEMFBMQXCPKTGW-FGXISPTISA-N
MW324.17 g/mol
LogP2.30
Rot. Bonds5

About cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 167787681) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID167787681
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Namecis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(NC/C=C/c1ccc(Br)cc1)[C@H]1C[C@H]1C(=O)O
InChIInChI=1S/C14H14BrNO3/c15-10-5-3-9(4-6-10)2-1-7-16-13(17)11-8-12(11)14(18)19/h1-6,11-12H,7-8H2,(H,16,17)(H,18,19)/b2-1+/t11-,12+/m0/s1
InChIKeyAEMFBMQXCPKTGW-FGXISPTISA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 167787681) is cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(NC/C=C/c1ccc(Br)cc1)[C@H]1C[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is AEMFBMQXCPKTGW-FGXISPTISA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-10-5-3-9(4-6-10)2-1-7-16-13(17)11-8-12(11)14(18)19/h1-6,11-12H,7-8H2,(H,16,17)(H,18,19)/b2-1+/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 324.17 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[(E)-3-(4-bromophenyl)prop-2-enyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167787681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).