(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid

C16H20BrNO4 — CID 124700538

IUPAC(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCCc2ccc(Br)cc2)CCO1
InChIInChI=1S/C16H20BrNO4/c17-13-7-5-12(6-8-13)3-1-2-4-15(19)18-9-10-22-14(11-18)16(20)21/h5-8,14H,1-4,9-11H2,(H,20,21)/t14-/m0/s1
InChIKeyRHBKTEDWOZNZIK-AWEZNQCLSA-N
MW370.24 g/mol
LogP2.47
Rot. Bonds6

About (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid

(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid (PubChem CID 124700538) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
PubChem CID124700538
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)CCCCc2ccc(Br)cc2)CCO1
InChIInChI=1S/C16H20BrNO4/c17-13-7-5-12(6-8-13)3-1-2-4-15(19)18-9-10-22-14(11-18)16(20)21/h5-8,14H,1-4,9-11H2,(H,20,21)/t14-/m0/s1
InChIKeyRHBKTEDWOZNZIK-AWEZNQCLSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
(3R)-1-[5-(4-bromophenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124700041
(2R)-4-[3-[4-(trifluoromethyl)phenyl]propanoyl]morpholine-2-carboxylic acid
CID 124700706
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239770
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
CID 119357821
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
(2R)-4-[3-(5-methylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124696036
4-[3-(2-aminophenyl)propanoyl]morpholine-2-carboxylic acid
CID 107273042
4-[1-(3-phenylpropanoyl)piperidine-4-carbonyl]morpholine-2-carboxylic acid
CID 119239884
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid (CID 124700538) is (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)CCCCc2ccc(Br)cc2)CCO1.
What is the InChIKey of (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid?
The InChIKey is RHBKTEDWOZNZIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrNO4/c17-13-7-5-12(6-8-13)3-1-2-4-15(19)18-9-10-22-14(11-18)16(20)21/h5-8,14H,1-4,9-11H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid?
(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid has a molecular weight of 370.24 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 124700538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).