(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid

C15H16BrNO4 — CID 125154079

IUPAC(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO4/c16-10-3-1-2-9(6-10)11-7-12(11)14(18)17-4-5-21-8-13(17)15(19)20/h1-3,6,11-13H,4-5,7-8H2,(H,19,20)/t11-,12+,13+/m1/s1
InChIKeyYEYZKNQIONQQTB-AGIUHOORSA-N
MW354.20 g/mol
LogP1.86
Rot. Bonds3

About (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid

(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid (PubChem CID 125154079) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
PubChem CID125154079
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
SMILESO=C(O)[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C15H16BrNO4/c16-10-3-1-2-9(6-10)11-7-12(11)14(18)17-4-5-21-8-13(17)15(19)20/h1-3,6,11-13H,4-5,7-8H2,(H,19,20)/t11-,12+,13+/m1/s1
InChIKeyYEYZKNQIONQQTB-AGIUHOORSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid (CID 125154079) is (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid is O=C(O)[C@@H]1COCCN1C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
The InChIKey is YEYZKNQIONQQTB-AGIUHOORSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-10-3-1-2-9(6-10)11-7-12(11)14(18)17-4-5-21-8-13(17)15(19)20/h1-3,6,11-13H,4-5,7-8H2,(H,19,20)/t11-,12+,13+/m1/s1.
What are the key properties of (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid?
(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125154079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).