methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate

C21H26BrNO3 — CID 55454570

IUPACmethyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H26BrNO3/c1-26-18(24)8-17(16-5-3-2-4-6-16)23-19(25)20-9-14-7-15(10-20)12-21(22,11-14)13-20/h2-6,14-15,17H,7-13H2,1H3,(H,23,25)
InChIKeyUTOIOTBWBYDUHG-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.14
Rot. Bonds5

About methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate

methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate (PubChem CID 55454570) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
PubChem CID55454570
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Namemethyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H26BrNO3/c1-26-18(24)8-17(16-5-3-2-4-6-16)23-19(25)20-9-14-7-15(10-20)12-21(22,11-14)13-20/h2-6,14-15,17H,7-13H2,1H3,(H,23,25)
InChIKeyUTOIOTBWBYDUHG-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,7R)-3-bromo-N-[(2S)-2-(dimethylamino)-2-phenylethyl]adamantane-1-carboxamide
CID 99848104
N-[(1S)-2-hydroxy-1-phenylethyl]adamantane-1-carboxamide
CID 110001874
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
methyl (2S)-2-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-3-methylbutanoate
CID 19564429
3-(adamantane-1-carbonylamino)-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
N-benzyl-3-bromo-N-(2-methoxyethyl)adamantane-1-carboxamide
CID 134028374
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl (5S,7R)-3-[chloro(phenyl)methyl]adamantane-1-carboxylate
CID 101053617
(5S,7R)-3-bromo-N-[(1S)-1-(2,4-difluorophenyl)ethyl]adamantane-1-carboxamide
CID 8893926
[2-[benzyl(methyl)amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98285905

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate (CID 55454570) is methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1.
What is the InChIKey of methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is UTOIOTBWBYDUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-26-18(24)8-17(16-5-3-2-4-6-16)23-19(25)20-9-14-7-15(10-20)12-21(22,11-14)13-20/h2-6,14-15,17H,7-13H2,1H3,(H,23,25).
What are the key properties of methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate?
methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 420.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-bromoadamantane-1-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 55454570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).