[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate

C20H24BrNO3 — CID 7873763

IUPAC[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H24BrNO3/c1-12(18(23)22-17-4-2-16(21)3-5-17)25-19(24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyHJQHYAUYXCMDQK-JSFDKUKPSA-N
MW406.32 g/mol
LogP4.54
Rot. Bonds4

About [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate

[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate (PubChem CID 7873763) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
PubChem CID7873763
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
SMILESC[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C20H24BrNO3/c1-12(18(23)22-17-4-2-16(21)3-5-17)25-19(24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m1/s1
InChIKeyHJQHYAUYXCMDQK-JSFDKUKPSA-N
XLogP4.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514363
(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
CID 9358485
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448001
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843907
[(2S)-1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] adamantane-1-carboxylate
CID 25376912
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (5S,7R)-3-acetamidoadamantane-1-carboxylate
CID 25337612
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717556
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 55417583
N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] adamantane-1-carboxylate
CID 7514446
(4-acetamidophenyl) adamantane-1-carboxylate
CID 51152656

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The IUPAC name of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate (CID 7873763) is [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate is C[C@@H](OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
The InChIKey is HJQHYAUYXCMDQK-JSFDKUKPSA-N. The full InChI is InChI=1S/C20H24BrNO3/c1-12(18(23)22-17-4-2-16(21)3-5-17)25-19(24)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,22,23)/t12-,13?,14?,15?,20?/m1/s1.
What are the key properties of [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate?
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate has a molecular weight of 406.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] adamantane-1-carboxylate is sourced from PubChem (CID 7873763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).