[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate

C16H19BrN2O5 — CID 9018061

IUPAC[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)COc2cccc(Br)c2)C1
InChIInChI=1S/C16H19BrN2O5/c17-12-4-1-5-13(7-12)23-10-15(21)24-9-14(20)19-6-2-3-11(8-19)16(18)22/h1,4-5,7,11H,2-3,6,8-10H2,(H2,18,22)/t11-/m0/s1
InChIKeyMNHDBAZOHNCYDQ-NSHDSACASA-N
MW399.24 g/mol
LogP1.10
Rot. Bonds6

About [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate

[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate (PubChem CID 9018061) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
PubChem CID9018061
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
SMILESNC(=O)[C@H]1CCCN(C(=O)COC(=O)COc2cccc(Br)c2)C1
InChIInChI=1S/C16H19BrN2O5/c17-12-4-1-5-13(7-12)23-10-15(21)24-9-14(20)19-6-2-3-11(8-19)16(18)22/h1,4-5,7,11H,2-3,6,8-10H2,(H2,18,22)/t11-/m0/s1
InChIKeyMNHDBAZOHNCYDQ-NSHDSACASA-N
XLogP1.10
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 9335249
(3S)-1-[2-(3,5-dichlorophenoxy)acetyl]piperidine-3-carboxamide
CID 38895516
2-(3-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 62372711
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 2-phenoxyacetate
CID 7980424
1-[2-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]acetyl]piperidine-3-carboxamide
CID 78880932
1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
CID 103617459
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 8879874
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 9228589
(3S)-1-[2-(2-bromo-4-fluorophenoxy)acetyl]piperidine-3-carboxamide
CID 9406362
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 9200082

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The IUPAC name of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate (CID 9018061) is [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate.
What is the SMILES notation for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The canonical SMILES for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate is NC(=O)[C@H]1CCCN(C(=O)COC(=O)COc2cccc(Br)c2)C1.
What is the InChIKey of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
The InChIKey is MNHDBAZOHNCYDQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H19BrN2O5/c17-12-4-1-5-13(7-12)23-10-15(21)24-9-14(20)19-6-2-3-11(8-19)16(18)22/h1,4-5,7,11H,2-3,6,8-10H2,(H2,18,22)/t11-/m0/s1.
What are the key properties of [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate?
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate has a molecular weight of 399.24 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate is sourced from PubChem (CID 9018061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).