(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid

C15H18BrNO4 — CID 81120736

IUPAC(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO4/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyZKYNIXXVTZHEFN-NSHDSACASA-N
MW356.22 g/mol
LogP2.54
Rot. Bonds5

About (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid

(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid (PubChem CID 81120736) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
PubChem CID81120736
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCOc2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO4/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1
InChIKeyZKYNIXXVTZHEFN-NSHDSACASA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167136
(3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 129382420
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
(3R)-1-[3-(4-ethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 124576550
1-[3-(2-methoxyphenoxy)propanoyl]piperidine-3-carboxylic acid
CID 45429307
(2R)-1-[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371132
cis-(1S,3R)-3-[[1-(3-phenoxypropanoyl)piperidine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120674902

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid (CID 81120736) is (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCOc2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is ZKYNIXXVTZHEFN-NSHDSACASA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).