[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

C17H20BrNO3 — CID 11932916

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc(Br)c1
InChIInChI=1S/C17H20BrNO3/c18-14-2-1-3-15(9-14)19-16(20)10-22-17(21)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2,(H,19,20)/t11-,12+,13-/m0/s1
InChIKeyLWWQDYSMYKYUTG-XQQFMLRXSA-N
MW366.26 g/mol
LogP3.76
Rot. Bonds5

About [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate

[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 11932916) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID11932916
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc(Br)c1
InChIInChI=1S/C17H20BrNO3/c18-14-2-1-3-15(9-14)19-16(20)10-22-17(21)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2,(H,19,20)/t11-,12+,13-/m0/s1
InChIKeyLWWQDYSMYKYUTG-XQQFMLRXSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate with MolForge

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Related Compounds

(2-anilino-2-oxoethyl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174519
(2-anilino-2-oxoethyl) 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23739831
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18558224
[2-(3-methoxyanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11923720
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 3281750
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175115
[2-(3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11916083
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 23307090
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 2338272
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 50935599
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556660
[2-(3-bromophenyl)-2-oxoethyl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23856170

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate (CID 11932916) is [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(COC(=O)C[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is LWWQDYSMYKYUTG-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H20BrNO3/c18-14-2-1-3-15(9-14)19-16(20)10-22-17(21)8-13-7-11-4-5-12(13)6-11/h1-3,9,11-13H,4-8,10H2,(H,19,20)/t11-,12+,13-/m0/s1.
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate?
[2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 366.26 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 11932916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).