methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate

C24H31BrN2O5 — CID 67303150

IUPACmethyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(N(NC(=O)OCc1ccccc1)C(=O)C(C)(C)Br)C(C3)C2
InChIInChI=1S/C24H31BrN2O5/c1-23(2,25)20(28)27(26-22(30)32-14-15-7-5-4-6-8-15)19-17-9-16-10-18(19)13-24(11-16,12-17)21(29)31-3/h4-8,16-19H,9-14H2,1-3H3,(H,26,30)
InChIKeyYKVYTTFGPISPIB-UHFFFAOYSA-N
MW507.43 g/mol
LogP4.20
Rot. Bonds5

About methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate

methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate (PubChem CID 67303150) has the molecular formula C24H31BrN2O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate
PubChem CID67303150
Molecular FormulaC24H31BrN2O5
Molecular Weight507.43 g/mol
Exact Mass506.14
IUPAC Namemethyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(C1)C(N(NC(=O)OCc1ccccc1)C(=O)C(C)(C)Br)C(C3)C2
InChIInChI=1S/C24H31BrN2O5/c1-23(2,25)20(28)27(26-22(30)32-14-15-7-5-4-6-8-15)19-17-9-16-10-18(19)13-24(11-16,12-17)21(29)31-3/h4-8,16-19H,9-14H2,1-3H3,(H,26,30)
InChIKeyYKVYTTFGPISPIB-UHFFFAOYSA-N
XLogP4.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-(1-adamantyl)-2-phenylmethoxyiminoacetate
CID 15505129
4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
CID 68512829
benzyl N-[(3S)-4-amino-1-adamantyl]carbamate;hydrochloride
CID 66863334
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
methyl (3S)-3-[(2R)-3-oxo-2-phenyl-3-phenylmethoxypropyl]bicyclo[2.2.2]octane-1-carboxylate
CID 162401506
dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
[4-(adamantane-1-carbonyloxymethyl)phenyl]-diphenylsulfanium
CID 59465064
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate?
The IUPAC name of methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate (CID 67303150) is methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate?
The canonical SMILES for methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate is COC(=O)C12CC3CC(C1)C(N(NC(=O)OCc1ccccc1)C(=O)C(C)(C)Br)C(C3)C2.
What is the InChIKey of methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate?
The InChIKey is YKVYTTFGPISPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O5/c1-23(2,25)20(28)27(26-22(30)32-14-15-7-5-4-6-8-15)19-17-9-16-10-18(19)13-24(11-16,12-17)21(29)31-3/h4-8,16-19H,9-14H2,1-3H3,(H,26,30).
What are the key properties of methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate?
methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-2-methylpropanoyl)-(phenylmethoxycarbonylamino)amino]adamantane-1-carboxylate is sourced from PubChem (CID 67303150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).